FERMat-ML / OMatGLinks
☆30Updated last month
Alternatives and similar repositories for OMatG
Users that are interested in OMatG are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 3 months ago
- ☆33Updated 4 years ago
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 5 months ago
- A text-guided diffusion model for crystal structure generation☆62Updated 2 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 10 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆101Updated last week
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated 11 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆18Updated 3 months ago
- ☆23Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 11 months ago
- JAX implementation of the NequIP neural network interatomic potential☆13Updated 2 weeks ago
- Flow matching for accelerated simulation of atomic transport☆13Updated 5 months ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Robust NN MD simulator☆20Updated 2 years ago
- ☆22Updated 3 months ago
- The Wren sits on its Roost in the Aviary.☆58Updated last month
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆34Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆54Updated 2 weeks ago
- Text-based modeling of materials.☆32Updated 8 months ago