Alternatives and similar repositories for chargemol

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

• MDIL-SNU / AMP2
  ☆23Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆38Updated 4 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆23Updated this week
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆20Updated 8 months ago
• bjmorgan / py-sc-fermi
  py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…
  ☆28Updated last month
• Chengcheng-Xiao / VASP_LOL
  VASP - Localized Orbital Locator + Electron Localizability Indicator
  ☆17Updated 2 years ago
• DefAP / defap
  DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …
  ☆20Updated 2 months ago
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆17Updated last year
• janosh / ffonons
  Phonons from ML force fields
  ☆21Updated this week
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆18Updated 3 weeks ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆40Updated 9 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 9 months ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆22Updated 7 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 4 months ago
• itamblyn / scripts
  ☆18Updated 6 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆15Updated 2 years ago
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆28Updated 10 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆11Updated last year
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆22Updated 2 years ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• IonRepo / IonDiff
  Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
  ☆13Updated 2 weeks ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆16Updated last year
• flokno / tools.tdep
  ☆19Updated 6 months ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year