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…
  ☆75Updated last year
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆116Updated 2 years ago
• SUNCAT-Center / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆105Updated 9 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆95Updated last month
• materialsproject / mpmorph
  MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…
  ☆70Updated last year
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆225Updated 2 months ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆122Updated last week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆168Updated last week
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆107Updated 3 years ago
• ulissigroup / GASpy
  ☆68Updated 4 years ago
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆131Updated 3 years ago
• hackingmaterials / automatminer
  An automatic engine for predicting materials properties.
  ☆158Updated last year
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆257Updated last week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆154Updated 11 months ago
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆121Updated 2 weeks ago
• materialsproject / mapidoc
  Public repo for Materials API documentation
  ☆141Updated 2 years ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆121Updated last week
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆113Updated this week
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆129Updated 8 months ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆133Updated last week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆119Updated 3 months ago
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆165Updated last month
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆95Updated 3 years ago
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆257Updated 11 months ago
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆153Updated last week
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆65Updated 7 years ago
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆91Updated last week