Alternatives and similar repositories for pymatgen-analysis-diffusion

Users that are interested in pymatgen-analysis-diffusion are comparing it to the libraries listed below

• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆98Updated last month
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆200Updated last week
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆130Updated 9 months ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆116Updated 2 years ago
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆155Updated 2 weeks ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆124Updated this week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆100Updated 2 weeks ago
• msg-byu / enumlib
  Derivative structure enumeration library
  ☆76Updated 9 months ago
• mbkumar / pycdt
  ☆56Updated 3 years ago
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆227Updated 3 months ago
• MaginnGroup / PyLAT
  ☆110Updated 2 years ago
• bigd4 / PyNEP
  A python interface of NEP
  ☆57Updated 8 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆91Updated last year
• oekosheri / GB_code
  A grain boundary generation code
  ☆71Updated last year
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆158Updated last year
• VASPsol / VASPsol
  ☆60Updated 4 months ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆108Updated 3 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆57Updated 9 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated 3 weeks ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆64Updated last year
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆87Updated 11 months ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆55Updated last month
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆64Updated 2 years ago
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆132Updated 3 years ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆82Updated last week
• nanotheorygroup / kaldo
  Anharmonic Lattice Dynamics
  ☆159Updated last week
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• 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…
  ☆72Updated last year
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆168Updated 2 weeks ago
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆155Updated 2 years ago