blaiszik / awesome-matchem-datasetsLinks
☆153Updated this week
Alternatives and similar repositories for awesome-matchem-datasets
Users that are interested in awesome-matchem-datasets are comparing it to the libraries listed below
Sorting:
- Torch-native, batchable, atomistic simulation.☆241Updated 2 weeks ago
- A collection of Nerual Network Models for chemistry☆142Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆123Updated last week
- train and use graph-based ML models of potential energy surfaces☆97Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆183Updated this week
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆95Updated 11 months ago
- molSimplify code☆190Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆161Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆110Updated 5 months ago
- Matbench: Benchmarks for materials science property prediction☆157Updated 10 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆145Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- scalable molecular simulation☆136Updated last month
- Workflow for creating and analyzing the Open Catalyst Dataset☆108Updated 4 months ago
- An object-aware diffusion model for generating chemical reactions☆131Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated this week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆101Updated last month
- A text-guided diffusion model for crystal structure generation☆60Updated 3 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆110Updated 2 months ago
- Foundation Model for Materials - FM4M☆223Updated 2 weeks ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆76Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- Python library for the construction of porous materials using topology and building blocks.☆68Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆78Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆46Updated 2 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 6 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆313Updated 2 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- EPFL CH-457 "AI for chemistry"☆191Updated last month