{
  "releases": [
    "Atomli 0.1.4",
    "Atomli 0.1.6 · development build"
  ],
  "definition": "Energy and forces, plus periodic stress. Median of three coordinate-change evaluations after construction and one warm-up. XTB uses an updated development build; MLIP retains its recorded release.",
  "platforms": [
    {
      "platform": "macos-m4max",
      "date": "2026-09-17",
      "rows": [
        {
          "id": "mlip:atomli_mlip:caffeine:cpu",
          "fixture": "caffeine",
          "method": "Nequix MP-1 PFT",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.007781499996781349,
            "samples": [
              0.007890083128586411,
              0.007781499996781349,
              0.007746834075078368
            ],
            "bytes": 179896320,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.01284879120066762,
            "samples": [
              0.01284879120066762,
              0.01286170887760818,
              0.012429333059117198
            ],
            "bytes": 831307776,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:caffeine:wgpu",
          "fixture": "caffeine",
          "method": "Nequix MP-1 PFT",
          "device": "wgpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "wgpu",
            "threads": 1,
            "seconds": 0.003961832961067557,
            "samples": [
              0.006540500093251467,
              0.0039035410154610872,
              0.003961832961067557
            ],
            "bytes": 250396672,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": null
        },
        {
          "id": "mlip:atomli_mlip:tio2_anatase:cpu",
          "fixture": "tio2_anatase",
          "method": "Nequix MP-1 PFT",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.006510833045467734,
            "samples": [
              0.006510833045467734,
              0.00648133410140872,
              0.0066290420945733786
            ],
            "bytes": 180092928,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.01184233301319182,
            "samples": [
              0.012186416890472174,
              0.01184233301319182,
              0.011787791969254613
            ],
            "bytes": 833093632,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:tio2_anatase:wgpu",
          "fixture": "tio2_anatase",
          "method": "Nequix MP-1 PFT",
          "device": "wgpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "wgpu",
            "threads": 1,
            "seconds": 0.004433250054717064,
            "samples": [
              0.004813166102394462,
              0.004391749855130911,
              0.004433250054717064
            ],
            "bytes": 252461056,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": null
        },
        {
          "id": "mlip:atomli_equiformer:caffeine:cpu",
          "fixture": "caffeine",
          "method": "Equiformer V3",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.05449587502516806,
            "samples": [
              0.05449587502516806,
              0.05439204094000161,
              0.05451662512496114
            ],
            "bytes": 321961984,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "PyTorch",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.11474858387373388,
            "samples": [
              0.1149206249974668,
              0.11474858387373388,
              0.1145706670358777
            ],
            "bytes": 1164378112,
            "date": "2026-09-17",
            "version": "PyTorch 2.13.0"
          }
        },
        {
          "id": "tight-binding:atomli_gfn2:caffeine:cpu",
          "fixture": "caffeine",
          "method": "GFN2-xTB",
          "device": "cpu",
          "native": {
            "engine": "ctb.rs",
            "native": true,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.003894750028848648,
            "samples": [
              0.0036384579725563526,
              0.003918875008821487,
              0.003894750028848648
            ],
            "bytes": 90800128,
            "date": "2026-09-20",
            "version": "Atomli 0.1.6 · development build"
          },
          "reference": {
            "engine": "tblite",
            "native": false,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.011668292107060552,
            "samples": [
              0.009860584046691656,
              0.011693250155076385,
              0.011668292107060552
            ],
            "bytes": 89292800,
            "date": "2026-09-20",
            "version": "tblite 0.7.0"
          }
        },
        {
          "id": "tight-binding:atomli_gxtb:caffeine:cpu",
          "fixture": "caffeine",
          "method": "g-xTB",
          "device": "cpu",
          "native": {
            "engine": "ctb.rs",
            "native": true,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.01852341601625085,
            "samples": [
              0.01852341601625085,
              0.018425374990329146,
              0.018860124982893467
            ],
            "bytes": 91242496,
            "date": "2026-09-20",
            "version": "Atomli 0.1.6 · development build"
          },
          "reference": null
        }
      ]
    },
    {
      "platform": "macos",
      "date": "2026-09-17",
      "rows": [
        {
          "id": "mlip:atomli_mlip:caffeine:cpu",
          "fixture": "caffeine",
          "method": "Nequix MP-1 PFT",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.009172292018774897,
            "samples": [
              0.009172292018774897,
              0.009331458015367389,
              0.009093917004065588
            ],
            "bytes": 180961280,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.012004666990833357,
            "samples": [
              0.012057708023348823,
              0.011755292012821883,
              0.012004666990833357
            ],
            "bytes": 973914112,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:caffeine:wgpu",
          "fixture": "caffeine",
          "method": "Nequix MP-1 PFT",
          "device": "wgpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "wgpu",
            "threads": 1,
            "seconds": 0.006102999992435798,
            "samples": [
              0.006246999982977286,
              0.006102999992435798,
              0.004307458002585918
            ],
            "bytes": 255361024,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": null
        },
        {
          "id": "mlip:atomli_mlip:tio2_anatase:cpu",
          "fixture": "tio2_anatase",
          "method": "Nequix MP-1 PFT",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.007917540991911665,
            "samples": [
              0.00818241699016653,
              0.007913250010460615,
              0.007917540991911665
            ],
            "bytes": 178896896,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.011133624997455627,
            "samples": [
              0.01123370899586007,
              0.011133624997455627,
              0.010408499976620078
            ],
            "bytes": 962740224,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:tio2_anatase:wgpu",
          "fixture": "tio2_anatase",
          "method": "Nequix MP-1 PFT",
          "device": "wgpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "wgpu",
            "threads": 1,
            "seconds": 0.007327457977226004,
            "samples": [
              0.007349749997956678,
              0.007327457977226004,
              0.0061250419821590185
            ],
            "bytes": 252542976,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": null
        },
        {
          "id": "mlip:atomli_equiformer:caffeine:cpu",
          "fixture": "caffeine",
          "method": "Equiformer V3",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.06460912499460392,
            "samples": [
              0.0652503750170581,
              0.06460912499460392,
              0.06422512501012534
            ],
            "bytes": 343539712,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": null
        },
        {
          "id": "tight-binding:atomli_gfn2:caffeine:cpu",
          "fixture": "caffeine",
          "method": "GFN2-xTB",
          "device": "cpu",
          "native": {
            "engine": "ctb.rs",
            "native": true,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.005148541007656604,
            "samples": [
              0.005148541007656604,
              0.005258499993942678,
              0.004941332968883216
            ],
            "bytes": 86949888,
            "date": "2026-09-20",
            "version": "Atomli 0.1.6 · development build"
          },
          "reference": {
            "engine": "tblite",
            "native": false,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.012454166018869728,
            "samples": [
              0.009942584030795842,
              0.012716166966129094,
              0.012454166018869728
            ],
            "bytes": 83673088,
            "date": "2026-09-20",
            "version": "tblite 0.7.0"
          }
        },
        {
          "id": "tight-binding:atomli_gxtb:caffeine:cpu",
          "fixture": "caffeine",
          "method": "g-xTB",
          "device": "cpu",
          "native": {
            "engine": "ctb.rs",
            "native": true,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.02300120802829042,
            "samples": [
              0.023003958049230278,
              0.022975540952757,
              0.02300120802829042
            ],
            "bytes": 84639744,
            "date": "2026-09-20",
            "version": "Atomli 0.1.6 · development build"
          },
          "reference": null
        }
      ]
    },
    {
      "platform": "linux",
      "date": "2026-09-17",
      "rows": [
        {
          "id": "mlip:atomli_mlip:caffeine:cpu",
          "fixture": "caffeine",
          "method": "Nequix MP-1 PFT",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.021543354960158467,
            "samples": [
              0.02158840699121356,
              0.021543354960158467,
              0.021486392943188548
            ],
            "bytes": 185368576,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.08568289398681372,
            "samples": [
              0.0815959459869191,
              0.08568289398681372,
              0.08571354404557496
            ],
            "bytes": 1214681088,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:caffeine:wgpu",
          "fixture": "caffeine",
          "method": "Nequix MP-1 PFT",
          "device": "wgpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "wgpu",
            "threads": 1,
            "seconds": 0.0032829599222168326,
            "samples": [
              0.0032829599222168326,
              0.0033602630719542503,
              0.003185126930475235
            ],
            "bytes": 416972800,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cuda",
            "threads": 1,
            "seconds": 0.009012883994728327,
            "samples": [
              0.009012883994728327,
              0.008790207910351455,
              0.009091328014619648
            ],
            "bytes": 1812224000,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:tio2_anatase:cpu",
          "fixture": "tio2_anatase",
          "method": "Nequix MP-1 PFT",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.017380904988385737,
            "samples": [
              0.017481639049947262,
              0.017356313997879624,
              0.017380904988385737
            ],
            "bytes": 185532416,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.07987579691689461,
            "samples": [
              0.0764167410088703,
              0.08270910300780088,
              0.07987579691689461
            ],
            "bytes": 1230774272,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_mlip:tio2_anatase:wgpu",
          "fixture": "tio2_anatase",
          "method": "Nequix MP-1 PFT",
          "device": "wgpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "wgpu",
            "threads": 1,
            "seconds": 0.00362466205842793,
            "samples": [
              0.00362466205842793,
              0.0036377919605001807,
              0.003516119089908898
            ],
            "bytes": 413736960,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": {
            "engine": "Nequix / JAX",
            "native": false,
            "device": "cuda",
            "threads": 1,
            "seconds": 0.015647888998501003,
            "samples": [
              0.01706357696093619,
              0.015647888998501003,
              0.015597978024743497
            ],
            "bytes": 1742684160,
            "date": "2026-09-17",
            "version": "Nequix 0.3.6 / JAX 0.11.0"
          }
        },
        {
          "id": "mlip:atomli_equiformer:caffeine:cpu",
          "fixture": "caffeine",
          "method": "Equiformer V3",
          "device": "cpu",
          "native": {
            "engine": "mlip.rs",
            "native": true,
            "device": "cpu",
            "threads": 1,
            "seconds": 0.5893901881063357,
            "samples": [
              0.5911895270692185,
              0.5893901881063357,
              0.5890029240399599
            ],
            "bytes": 321548288,
            "date": "2026-09-17",
            "version": "Atomli 0.1.4"
          },
          "reference": null
        },
        {
          "id": "tight-binding:atomli_gfn2:caffeine:cpu",
          "fixture": "caffeine",
          "method": "GFN2-xTB",
          "device": "cpu",
          "native": {
            "engine": "ctb.rs",
            "native": true,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.009069974068552256,
            "samples": [
              0.008704532054252923,
              0.009086574078537524,
              0.009069974068552256
            ],
            "bytes": 98271232,
            "date": "2026-09-20",
            "version": "Atomli 0.1.6 · development build"
          },
          "reference": {
            "engine": "tblite",
            "native": false,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.008906397968530655,
            "samples": [
              0.007785830995999277,
              0.008921199012547731,
              0.008906397968530655
            ],
            "bytes": 93401088,
            "date": "2026-09-20",
            "version": "tblite 0.7.0"
          }
        },
        {
          "id": "tight-binding:atomli_gxtb:caffeine:cpu",
          "fixture": "caffeine",
          "method": "g-xTB",
          "device": "cpu",
          "native": {
            "engine": "ctb.rs",
            "native": true,
            "device": "cpu",
            "threads": 8,
            "seconds": 0.04574513994157314,
            "samples": [
              0.04581512289587408,
              0.04574513994157314,
              0.04562075703870505
            ],
            "bytes": 99696640,
            "date": "2026-09-20",
            "version": "Atomli 0.1.6 · development build"
          },
          "reference": null
        }
      ]
    }
  ]
}