Alternatives and similar repositories for awesome-matchem-datasets

Users that are interested in awesome-matchem-datasets are comparing it to the libraries listed below

• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Neural Network Models for chemistry
  ☆172Updated last month
• TorchSim / torch-sim
  Torch-native, batchable, atomistic simulations.
  ☆349Updated last week
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆199Updated last week
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆174Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated 2 weeks ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆164Updated last week
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆136Updated last month
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆201Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆112Updated last week
• materials-data-facility / matchem-llm
  A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
  ☆99Updated last year
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆126Updated last month
• molmod / psiflow
  scalable molecular simulation
  ☆138Updated last month
• IBM / materials
  Foundation Model for Materials - FM4M
  ☆265Updated this week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated 3 weeks ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆155Updated this week
• sp8rks / MaterialsInformatics
  MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!
  ☆180Updated 3 months ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆71Updated 4 months ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆118Updated 9 months ago
• PV-Lab / FTCP
  FTCP code
  ☆35Updated 2 years ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆126Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆57Updated 2 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆129Updated this week
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆95Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated 2 months ago
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆343Updated 3 weeks ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆79Updated 5 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆192Updated 2 weeks ago
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆279Updated last week
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆198Updated 2 years ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆75Updated 3 weeks ago