Alternatives and similar repositories for ASAP

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

• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆62Updated 10 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆80Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated last week
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated last week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆263Updated last week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆123Updated last week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆170Updated 4 months ago
• ulissigroup / GASpy
  ☆67Updated 4 years ago
• zhangylch / REANN
  ☆59Updated 6 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆235Updated 3 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆112Updated this week
• BingqingCheng / cace
  ☆80Updated this week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆95Updated 3 years ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆145Updated 3 weeks ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆167Updated 3 weeks ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆49Updated 3 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆68Updated 3 weeks ago
• hjkgrp / molSimplify
  molSimplify code
  ☆190Updated 2 weeks ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆64Updated 3 weeks ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆132Updated last week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆93Updated last week
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆94Updated last month
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆153Updated 2 years ago