Alternatives and similar repositories for chargemol

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

• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆27Updated this week
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆22Updated last year
• ICAMS / lammps-user-pace
  ☆31Updated 2 months ago
• environ-developers / Environ
  A fortran package and library for continuum embedding calculations in materials and molecules
  ☆20Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆56Updated last month
• Madsen-s-research-group / neuralil-public-releases
  Public releases of the NeuralIL differentiable neural-network force field
  ☆14Updated last year
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆36Updated last week
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• MDIL-SNU / AMP2
  ☆22Updated 2 years ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆44Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last week
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆29Updated 2 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆44Updated 11 months ago
• nomad-coe / electronic-parsers
  ☆23Updated last week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆23Updated 2 years ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆30Updated 3 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• libAtoms / GAP
  ☆44Updated last week
• arohl / gdis
  A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
  ☆46Updated 7 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated 2 years ago
• i-pi / tutorials-schools
  ☆21Updated 4 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆23Updated 3 weeks ago
• venkatkapil24 / Te-PIGS-spectroscopy-tutorial
  Calculation of vibrational spectra with quantum nuclear motion
  ☆12Updated last year