Open-Catalyst-Project / Open-Catalyst-DatasetLinks
Workflow for creating and analyzing the Open Catalyst Dataset
☆109Updated 4 months ago
Alternatives and similar repositories for Open-Catalyst-Dataset
Users that are interested in Open-Catalyst-Dataset are comparing it to the libraries listed below
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- FTCP code☆34Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆183Updated this week
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆174Updated 3 months ago
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- Matbench: Benchmarks for materials science property prediction☆157Updated 10 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆110Updated 5 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆145Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆161Updated this week
- Predict materials properties using only the composition information!☆103Updated 2 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆40Updated 4 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆102Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆123Updated 2 weeks ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆96Updated 3 weeks ago
- Neural Network Force Field based on PyTorch☆276Updated 3 weeks ago
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 4 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆194Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆121Updated 3 weeks ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆152Updated last week
- ☆33Updated 11 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- A text-guided diffusion model for crystal structure generation☆61Updated 3 weeks ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆201Updated 2 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago