Data OMat

.github/release-drafter-data-omat.yml

@@ -0,0 +1,37 @@
+include-paths:
+  - src/fairchem/data/omat
+  - packages/fairchem-data-omat
+tag-prefix: fairchem_data_omat
+tag-template: 'fairchem_data_omat-$RESOLVED_VERSION'
+name-template: 'fairchem_data_omat-$RESOLVED_VERSION'
+exclude-contributors: [github-actions]
+categories:
+  - title: New Features / Enhancements
+    labels: [enhancement]
+  - title: Bug Fixes
+    labels: [bug]
+  - title: Documentation
+    labels: [documentation]
+  - title: Tests
+    labels: [test]
+  - title: Deprecations
+    labels: [deprecation]
+  - title: Dependencies
+    labels: [dependencies]
+  - title: Other Changes
+    labels: ["*"]
+version-resolver:
+  major:
+    labels:
+      - 'major'
+  minor:
+    labels:
+      - 'minor'
+  patch:
+    labels:
+      - 'patch'
+  default: patch
+template: |
+  ## What’s Changed
+
+  $CHANGES

.github/workflows/build.yml

@@ -26,7 +26,7 @@ jobs:
       - name: Build
         run: |
           # add packages that are supposed to be built to this list
-          for package in fairchem-core fairchem-data-oc fairchem-demo-ocpapi fairchem-applications-cattsunami fairchem-data-omol fairchem-lammps
+          for package in fairchem-core fairchem-data-oc fairchem-demo-ocpapi fairchem-applications-cattsunami fairchem-data-omol fairchem-data-omat fairchem-lammps
           do
             pushd packages/$package
             hatch build
@@ -59,11 +59,17 @@ jobs:
           name: dist-applications-cattsunami
           path: dist-applications-cattsunami/*
 
-      - name: Upload data-omol artifact
+      - name: Upload lammps artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-lammps
+          path: dist-lammps/*
+
+      - name: Upload lammps artifact
         uses: actions/upload-artifact@v4
         with:
-          name: dist-data-omol
-          path: dist-data-omol/*
+          name: dist-omat
+          path: dist-omat/*
 
       - name: Upload lammps artifact
         uses: actions/upload-artifact@v4

.github/workflows/release-drafter-data-omat.yml

@@ -0,0 +1,28 @@
+name: Release Drafter - fairchem-data-omat
+
+on:
+  push:
+    branches:
+      - main
+    paths:
+      - 'src/fairchem/data/omat/**'
+      - 'packages/fairchem-data-omat/**'
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  update_release_draft:
+    permissions:
+        # write permission is required to create a github release
+        contents: write
+        pull-requests: read
+    runs-on: ubuntu-latest
+    steps:
+      - uses: release-drafter/release-drafter@v6
+        with:
+          disable-autolabeler: true
+          config-name: release-drafter-data-omat.yml
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

packages/fairchem-data-omat/pyproject.toml

@@ -0,0 +1,39 @@
+[build-system]
+requires = ["hatchling", "hatch-vcs", "hatch-fancy-pypi-readme>=24"]
+build-backend = "hatchling.build"
+
+[project]
+name = "fairchem-data-omat"
+dynamic = ["version", "readme"]
+description = "Code for generating omat24 input configurations and vasp input sets"
+license = {text = "MIT License"}
+dependencies = [
+    "pymatgen>=2023.10.3",  # this was pinned to 2023.5.10
+]
+
+[project.urls]
+repository = "https://github.com/facebookresearch/fairchem/tree/main/src/fairchem/data/omat"
+documentation = "https://fair-chem.github.io/"
+
+[tool.hatch.version]
+source = "vcs"
+
+[tool.hatch.version.raw-options]
+root = "../../"
+git_describe_command = 'git describe --tags --match  fairchem_data_omat-*'
+
+[tool.hatch.build]
+directory = "../../dist-data-omat"
+
+[tool.hatch.build.targets.sdist]
+only-include = ["src/fairchem/data/omat"]
+
+[tool.hatch.build.targets.wheel]
+sources = ["src"]
+only-include = ["src/fairchem/data/omat"]
+
+[tool.hatch.metadata.hooks.fancy-pypi-readme]
+content-type = "text/markdown"
+fragments = [
+  { path = "src/fairchem/data/omat/README.md" }
+]

packages/fairchem-data-omat/src

@@ -0,0 +1 @@
+../../src

src/fairchem/data/omat/README.md

@@ -0,0 +1,47 @@
+# OMat24 Dataset
+
+The OMat24 dataset is available for download from [this](https://huggingface.co/datasets/facebook/OMAT24) HuggingFace repo.
+
+Pretrained eqV2 and eSEN models can be downloaded from HuggingFace [here](https://huggingface.co/facebook/OMAT24) and
+UMA models [here](https://huggingface.co/facebook/UMA).
+
+The VASP sets used to generate OMat24 data are implemented as `pymatgen` `VaspInputSets`. You can
+generate OMat24 VASP inputs as follows,
+
+```python
+from pymatgen.core import Structure, Lattice
+from fairchem.data.omat.vasp.sets import OMat24StaticSet
+
+lattice = Lattice.cubic(3.615)
+
+structure = Structure.from_spacegroup(
+    "Fm-3m", species=["Cu"], coords=[[0, 0, 0]], lattice=lattice
+)
+
+input_set = OMat24StaticSet(structure)
+input_set.write_input("path/to/input-dir")
+```
+
+## Citing
+
+If you use the OMat24 dataset or pretrained models in your work, consider citing the following,
+
+```bibtex
+@article{barroso_omat24,
+  title={Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models},
+  author={Barroso-Luque, Luis and Muhammed, Shuaibi and Fu, Xiang and Wood, Brandon, Dzamba, Misko, and Gao, Meng and Rizvi, Ammar and  Zitnick, C. Lawrence and Ulissi, Zachary W.},
+  journal={arXiv preprint arXiv:2410.12771},
+  year={2024}
+}
+@article{schmidt_2023_machine,
+  title={Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials},
+  author={Schmidt, Jonathan and Hoffmann, Noah and Wang, Hai-Chen and Borlido, Pedro and Carri{\c{c}}o, Pedro JMA and Cerqueira, Tiago FT and Botti, Silvana and Marques, Miguel AL},
+  journal={Advanced Materials},
+  volume={35},
+  number={22},
+  pages={2210788},
+  year={2023},
+  url={https://onlinelibrary.wiley.com/doi/full/10.1002/adma.202210788},
+  publisher={Wiley Online Library}
+}
+```

src/fairchem/data/omat/vasp/OMat24StaticSet.yaml

@@ -0,0 +1,110 @@
+# OMat24 VASP input settings
+PARENT: PBE54Base
+INCAR:
+  ALGO: NORMAL
+  EDIFF_PER_ATOM: 5.0e-05
+  ENCUT: 520
+  IBRION: -1
+  ISIF: 3
+  ISMEAR: -5
+  ISPIN: 2
+  LASPH: true
+  LDAU: true
+  LDAUJ:
+    F:
+      Co: 0
+      Cr: 0
+      Fe: 0
+      Mn: 0
+      Mo: 0
+      Ni: 0
+      V: 0
+      W: 0
+    O:
+      Co: 0
+      Cr: 0
+      Fe: 0
+      Mn: 0
+      Mo: 0
+      Ni: 0
+      V: 0
+      W: 0
+  LDAUL:
+    F:
+      Co: 2
+      Cr: 2
+      Fe: 2
+      Mn: 2
+      Mo: 2
+      Ni: 2
+      V: 2
+      W: 2
+    O:
+      Co: 2
+      Cr: 2
+      Fe: 2
+      Mn: 2
+      Mo: 2
+      Ni: 2
+      V: 2
+      W: 2
+  LDAUTYPE: 2
+  LDAUU:
+    F:
+      Co: 3.32
+      Cr: 3.7
+      Fe: 5.3
+      Mn: 3.9
+      Mo: 4.38
+      Ni: 6.2
+      V: 3.25
+      W: 6.2
+    O:
+      Co: 3.32
+      Cr: 3.7
+      Fe: 5.3
+      Mn: 3.9
+      Mo: 4.38
+      Ni: 6.2
+      V: 3.25
+      W: 6.2
+  MAGMOM:
+    Ce: 5
+    Ce3+: 1
+    Co: 0.6
+    Co3+: 0.6
+    Co4+: 1
+    Cr: 5
+    Dy3+: 5
+    Er3+: 3
+    Eu: 10
+    Eu2+: 7
+    Eu3+: 6
+    Fe: 5
+    Gd3+: 7
+    Ho3+: 4
+    La3+: 0.6
+    Lu3+: 0.6
+    Mn: 5
+    Mn3+: 4
+    Mn4+: 3
+    Mo: 5
+    Nd3+: 3
+    Ni: 5
+    Pm3+: 4
+    Pr3+: 2
+    Sm3+: 5
+    Tb3+: 6
+    Tm3+: 2
+    V: 5
+    W: 5
+    Yb3+: 1
+  LDAUPRINT: 1
+  LORBIT: 11
+  LREAL: AUTO
+  LWAVE: false
+  NELM: 100
+  PREC: Accurate
+  SIGMA: 0.05
+KPOINTS:
+  reciprocal_density: 64

src/fairchem/data/omat/vasp/PBE54Base.yaml

@@ -0,0 +1,91 @@
+POTCAR_FUNCTIONAL: PBE_54
+POTCAR:
+  Ac: Ac
+  Ag: Ag
+  Al: Al
+  Ar: Ar
+  As: As
+  Au: Au
+  B: B
+  Ba: Ba_sv
+  Be: Be_sv
+  Bi: Bi
+  Br: Br
+  C: C
+  Ca: Ca_sv
+  Cd: Cd
+  Ce: Ce
+  Cl: Cl
+  Co: Co
+  Cr: Cr_pv
+  Cs: Cs_sv
+  Cu: Cu_pv
+  Dy: Dy_3
+  Er: Er_3
+  Eu: Eu
+  F: F
+  Fe: Fe_pv
+  Ga: Ga_d
+  Gd: Gd
+  Ge: Ge_d
+  H: H
+  He: He
+  Hf: Hf_pv
+  Hg: Hg
+  Ho: Ho_3
+  I: I
+  In: In_d
+  Ir: Ir
+  K: K_sv
+  Kr: Kr
+  La: La
+  Li: Li_sv
+  Lu: Lu_3
+  Mg: Mg_pv
+  Mn: Mn_pv
+  Mo: Mo_pv
+  N: N
+  Na: Na_pv
+  Nb: Nb_pv
+  Nd: Nd_3
+  Ne: Ne
+  Ni: Ni_pv
+  Np: Np
+  O: O
+  Os: Os_pv
+  P: P
+  Pa: Pa
+  Pb: Pb_d
+  Pd: Pd
+  Pm: Pm_3
+  Pr: Pr_3
+  Pt: Pt
+  Pu: Pu
+  Rb: Rb_sv
+  Re: Re_pv
+  Rh: Rh_pv
+  Ru: Ru_pv
+  S: S
+  Sb: Sb
+  Sc: Sc_sv
+  Se: Se
+  Si: Si
+  Sm: Sm_3
+  Sn: Sn_d
+  Sr: Sr_sv
+  Ta: Ta_pv
+  Tb: Tb_3
+  Tc: Tc_pv
+  Te: Te
+  Th: Th
+  Ti: Ti_pv
+  Tl: Tl_d
+  Tm: Tm_3
+  U: U
+  V: V_pv
+  W: W_sv  # https://github.com/materialsproject/pymatgen/issues/3016
+  Xe: Xe
+  Y: Y_sv
+  Yb: Yb_3  # https://github.com/materialsproject/pymatgen/blob/d1361099331ba6c5217cbfc5a17c77dcdf4918a9/pymatgen/io/vasp/MPRelaxSet.yaml#L171
+  Zn: Zn
+  Zr: Zr_sv