janosh / matbench-discovery

Related projects ⓘ

Alternatives and complementary repositories for matbench-discovery

• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
  ☆76Updated this week
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆124Updated 3 months ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆35Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆41Updated 2 months ago
• molmod / psiflow
  scalable molecular simulation
  ☆123Updated last week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆133Updated this week
• PV-Lab / FTCP
  FTCP code
  ☆31Updated last year
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆64Updated 3 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆66Updated 2 years ago
• BingqingCheng / cace
  ☆48Updated last month
• ACEsuit / mace-mp
  MACE-MP models
  ☆47Updated last week
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆30Updated 4 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆62Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆37Updated last week
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆128Updated 6 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆91Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆71Updated 3 weeks ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆66Updated 2 weeks ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆39Updated 3 months ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆93Updated 5 months ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆61Updated this 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
  ☆78Updated 4 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆46Updated 6 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆72Updated last month
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆103Updated this week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆62Updated this week
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆41Updated 5 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆38Updated 3 weeks ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆55Updated last month
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆87Updated 9 months ago