Alternatives and similar repositories for chmpy

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

• WilmerLab / mofun
  ☆23Updated 2 years ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆20Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆27Updated 6 months ago
• selimsami / qforce
  ☆61Updated 3 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated 2 weeks ago
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆26Updated last year
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆50Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 2 weeks ago
• BlauGroup / HiPRGen
  ☆26Updated 11 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆21Updated last month
• leelasd / LigParGen_2.3
  LigParGen python package version 2.3 (beta)
  ☆13Updated 5 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last year
• TheoChem-VU / PyFrag
  ☆21Updated this week
• EmilSkaaning / DeepStruc
  DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
  ☆26Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 3 months ago
• Edinburgh-Chemistry-Teaching / Data-driven-chemistry
  ☆30Updated last year
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆64Updated this week
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week