fairchem-core

library2.19.0pypypiunverified

fairchem-core is the core package of the FAIR Chemistry library, providing machine learning models (e.g., GemNet-OC, DimeNet++) for chemistry and materials science. Version 2.19.0 supports Python 3.11 to 3.13. The library is actively maintained and released every few months.

ai-ml

pip install fairchem-core

github ↗package ↗homepage ↗docs ↗

INSTALL

IMPORT

SIG · FAIRCHEM-CORE

fairchem-core

ai-mlpythonv2.19.0

harness data pending

Install & Compatibility

Where this runs

No compatibility data collected yet for this library.

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

OC20Dataset

✓ from fairchem.data.oc.datasets import OC20Dataset

✗ from fairchem.core.datasets import OC20Dataset

Minimal example: load OC20 S2EF dataset, create a model, and run a forward pass.

import torch from fairchem.core.models import GemNetOC from fairchem.core.datasets import OC20Dataset dataset = OC20Dataset("s2ef", split="train", subset="200k", root="./data") loader = torch.utils.data.DataLoader(dataset, batch_size=32, shuffle=True) model = GemNetOC() output = model(next(iter(loader))) print(output)

Debug

Known issues

breakingThe package structure changed from `fairchem` to `fairchem.core` in version 2.0. Code using `from fairchem import ...` will break.

fix

Update imports to use `fairchem.core` instead of `fairchem`.

affects: <2.0

gotchaRequires PyTorch with CUDA. CPU-only will fail if GPU expects CUDA tensors.

fix

Install PyTorch with CUDA: `pip install torch --index-url https://download.pytorch.org/whl/cu118`

affects: >=2.0

deprecatedThe `OC22Dataset` is deprecated in favor of `OC20Dataset` with appropriate parameters.

fix

Use `OC20Dataset` with `task='oc22'` if available.

affects: >=2.10

Upgrade

Version history

2.19.0latest on PyPI · released Mar 26, 2026

Audit

Dependencies

No dependency data recorded yet.

Agent activity

11 hits · last 30 days

node

OpenAI (training)

Resources

githubhttps://github.com/facebookresearch/fairchem ↗

packagehttps://pypi.org/project/fairchem-core/ ↗

homepagehttps://opencatalystproject.org/ ↗

docshttps://fair-chem.github.io/ ↗