Alternatives and similar repositories for vlxman

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

• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate: normal mode displacement of transition structures
  ☆39Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated last week
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆19Updated 4 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 10 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆35Updated 2 weeks ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆32Updated 2 weeks ago
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆16Updated last year
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆31Updated 11 months ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆45Updated 4 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆26Updated 7 years ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 5 years ago
• qcscine / puffin
  ☆12Updated 3 months ago
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆20Updated 5 years ago
• selimsami / qforce
  ☆61Updated 6 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 4 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆28Updated 2 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆67Updated last week
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆21Updated 2 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆37Updated last week
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆26Updated 5 months ago
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆21Updated 2 years ago