Alternatives and similar repositories for qmpy:

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

• henniggroup / MPInterfaces
  Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…
  ☆73Updated last year
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆114Updated 2 years ago
• materialsproject / mapidoc
  Public repo for Materials API documentation
  ☆140Updated 2 years ago
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆240Updated 8 months ago
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆127Updated 2 years ago
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆251Updated 8 months ago
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆168Updated last week
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆122Updated 4 months ago
• hackingmaterials / automatminer
  An automatic engine for predicting materials properties.
  ☆152Updated last year
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆89Updated last year
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆148Updated 8 months ago
• WMD-group / hybrid-perovskites
  DFT optimised crystal structures of inorganic and hybrid halide perovskites
  ☆99Updated 5 years ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆109Updated this week
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆86Updated last year
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆105Updated this week
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆165Updated 2 months ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆106Updated 3 years ago
• oekosheri / GB_code
  A grain boundary generation code
  ☆64Updated last year
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆153Updated this week
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆65Updated 6 years ago
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆100Updated 7 months ago
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆178Updated this week
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆91Updated 8 months ago
• blaiszik / Materials-Databases
  ☆85Updated 9 years ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆112Updated 2 months ago
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆120Updated this week
• raman-sc / VASP
  Python program to evaluate off-resonance Raman activity using VASP code as the backend.
  ☆171Updated 8 years ago
• numat / RASPA2
  NO LONGER UPDATED. Use the official repository.
  ☆80Updated 4 years ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆124Updated 9 months ago
• MaterialsDiscovery / PyChemia
  Python Materials Discovery Framework
  ☆71Updated last year