Alternatives and similar repositories for ChemicalMotifIdentifier

Users that are interested in ChemicalMotifIdentifier are comparing it to the libraries listed below

• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆31Updated 5 months ago
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆25Updated 7 months ago
• BingqingCheng / cace
  ☆89Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆66Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆114Updated this week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 3 months ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated last year
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆71Updated 3 months ago
• imagdau / aseMolec
  ☆30Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆103Updated last month
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆45Updated last month
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆59Updated last week
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆26Updated 10 months ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆142Updated 2 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆39Updated 3 weeks ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated last month
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 11 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated 2 weeks ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆65Updated 2 years ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆191Updated 2 weeks ago
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆54Updated last year
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆75Updated this week
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆60Updated 6 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆36Updated 3 weeks ago
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆17Updated last year
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆18Updated last month
• BingqingCheng / LES-BEC
  ☆13Updated 2 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆56Updated last week