Alternatives and similar repositories for PyXtal

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

• i-pi / i-pi
  i-PI: a universal force engine
  ☆263Updated last week
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆191Updated this week
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆235Updated 3 months ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆223Updated last week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆327Updated 3 weeks ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆212Updated 2 weeks ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆167Updated 3 weeks ago
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆255Updated 11 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated 11 months ago
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆312Updated 2 months ago
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆415Updated 3 weeks ago
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆254Updated 3 weeks ago
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆436Updated 6 months ago
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆225Updated last month
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆132Updated last week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆170Updated 4 months ago
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆364Updated last month
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆121Updated last week
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆153Updated 2 years ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆173Updated 3 months ago
• quantumNerd / Quantum-Espresso-Tutorial-2019-Projects
  ☆214Updated 4 years ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆116Updated 2 years ago
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆354Updated last week
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆232Updated this week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆153Updated 11 months ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆128Updated 7 months ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆123Updated last week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆183Updated this week
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆150Updated 3 weeks ago