Alternatives and similar repositories for Crystal_structures:

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

• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆34Updated 9 years ago
• WMD-group / Phonons
  A collection of structures, force constants and phonon data obtained from first-principles calculations
  ☆40Updated 4 years ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 2 years ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆41Updated 4 months ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 5 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 2 months ago
• WMD-group / GQCA_alloys
  Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)
  ☆15Updated 5 years ago
• WMD-group / VMOF
  A general forcefield for phonon properties of metal-organic frameworks
  ☆13Updated 4 years ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated 2 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 8 months ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆34Updated 9 months ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated last year
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆63Updated last year
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆48Updated last week
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆40Updated 7 months ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆36Updated 4 years ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆20Updated 6 years ago
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆33Updated last year
• rjacobs914 / VASP-Tools
  A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…
  ☆16Updated 7 years ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 10 months ago
• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆35Updated 11 months ago
• WMD-group / SMACT_workflows
  Computational experiments using SMACT for materials design
  ☆11Updated 4 years ago
• bjmorgan / vasppy
  A Python suite for manipulating VASP input and output
  ☆46Updated 10 months ago
• gcmt-group / sod
  Site-Occupation Disorder
  ☆42Updated last month
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆25Updated last month
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆87Updated last month