Alternatives and similar repositories for Comp_PhysChem_Basic

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

• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• MolSSI-Education / python_scripting_cms
  Python Data and Scripting course for computational chemists
  ☆86Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last month
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 2 months ago
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆29Updated 4 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆79Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 3 weeks ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆50Updated last year
• Q2MM / q2mm
  Quantum to Molecular Mechanics (Q2MM)
  ☆25Updated this week
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• selimsami / qforce
  ☆60Updated 3 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last week
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆28Updated this week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• susilehtola / fosschemistry
  Computational chemistry with free and open source software
  ☆17Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated last month
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 9 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago