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.
  ☆28Updated 4 months ago
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆23Updated last month
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆37Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆51Updated 2 weeks ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆78Updated this week
• BingqingCheng / cace
  ☆62Updated last week
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆17Updated 6 months ago
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆23Updated 5 months ago
• lab-cosmo / pet-mad
  A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential
  ☆36Updated this week
• MDIL-SNU / SIMPLE-NN_v2
  ☆42Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 6 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆72Updated last week
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated 10 months ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆63Updated 3 months ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆54Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated last month
• imagdau / aseMolec
  ☆24Updated 11 months ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 9 months ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆54Updated 2 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 2 weeks ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆21Updated 9 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆36Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆52Updated 10 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆75Updated this week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆31Updated 2 months ago
• cc-ats / mlp_tutorial
  ☆26Updated last year
• ACEsuit / mace-foundations
  MACE-MP models
  ☆83Updated this week
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆73Updated this week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated last week
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆23Updated 3 months ago