xtalopt / XtalOpt

Related projects ⓘ

Alternatives and complementary repositories for XtalOpt

• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆29Updated 8 years ago
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆55Updated this week
• libAtoms / GAP
  ☆40Updated 3 months ago
• materialsproject / pymatgen-db
  Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…
  ☆49Updated 2 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆57Updated 2 months ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆55Updated last year
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆41Updated this week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆51Updated last year
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆57Updated last week
• SINGROUP / matid
  MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…
  ☆23Updated 11 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆71Updated 3 weeks ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆36Updated last year
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆90Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆62Updated this week
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆35Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• ulissigroup / vasp-interactive
  ☆62Updated last year
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆66Updated 2 weeks ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆79Updated this week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆41Updated 5 months ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆47Updated 6 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated 2 weeks ago
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆28Updated 5 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated 3 weeks ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 9 months ago
• materialsproject / maggma
  MongoDB aggregation machine
  ☆38Updated this week
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆58Updated 8 months ago
• environ-developers / Environ
  A fortran package and library for continuum embedding calculations in materials and molecules
  ☆18Updated 4 months ago