Alternatives and similar repositories for XtalOpt:

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

• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆33Updated 9 years ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆56Updated last year
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆47Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆60Updated 7 months ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆61Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆77Updated 3 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated last week
• ulissigroup / vasp-interactive
  ☆66Updated last year
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆41Updated 3 months ago
• libAtoms / GAP
  ☆41Updated last month
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆45Updated this week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆34Updated 8 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆66Updated 8 months ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆86Updated last week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆59Updated this week
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆39Updated this week
• WMD-group / Crystal_structures
  A collection of crystal structures from first-principles simulations
  ☆31Updated 4 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆49Updated last year
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆24Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆66Updated this week
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆73Updated 2 weeks ago
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆28Updated 5 years ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆23Updated 2 years ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆38Updated 5 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆27Updated 3 weeks ago