blaiszik / awesome-matchem-datasetsLinks
☆265Updated last month
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:
- molSimplify code☆202Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆201Updated last week
- A collection of Neural Network Models for chemistry☆173Updated 2 months ago
- Matbench: Benchmarks for materials science property prediction☆177Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆141Updated 2 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆99Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆174Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆114Updated last week
- Foundation Model for Materials - FM4M☆266Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆204Updated last week
- Torch-native, batchable, atomistic simulations.☆374Updated last week
- scalable molecular simulation☆139Updated last month
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆155Updated 3 weeks ago
- MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!☆191Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆132Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆127Updated last week
- EPFL CH-457 "AI for chemistry"☆231Updated 7 months ago
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago
- AI-enhanced computational chemistry☆122Updated 3 weeks ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆76Updated 4 months ago
- A text-guided diffusion model for crystal structure generation☆70Updated 6 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆192Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week
- An object-aware diffusion model for generating chemical reactions☆141Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆127Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- A repository for implementing graph network models based on atomic structures.☆99Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆121Updated 2 months ago
- automated reaction profile generation☆194Updated last month
- A system for rapid identification and analysis of metal-organic frameworks☆63Updated this week