Alternatives and similar repositories for ASAP:

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

• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 2 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆89Updated last year
• MaginnGroup / PyLAT
  ☆106Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆65Updated this week
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆112Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆88Updated 4 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆157Updated 4 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• ulissigroup / GASpy
  ☆66Updated 3 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆98Updated this week
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆47Updated 3 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆181Updated this week
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆65Updated last week
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆63Updated 4 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆247Updated last month
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆117Updated 2 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• ACEsuit / mace-mp
  MACE-MP models
  ☆72Updated last month
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆148Updated 2 weeks ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆105Updated 2 years ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆122Updated 8 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆87Updated 7 months ago
• zhangylch / REANN
  ☆56Updated 2 months ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆76Updated this week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆105Updated this week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆88Updated 2 weeks ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 3 months ago