Alternatives and similar repositories for Comp_PhysChem_Basic

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

• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆51Updated this week
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆28Updated last week
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• duartegroup / metallicious
  ☆17Updated 7 months ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 weeks ago
• mir-group / allegro-pol
  ☆21Updated this week
• WilmerLab / mofun
  ☆22Updated 2 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 7 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 3 weeks ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 11 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆11Updated 5 months ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 2 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆32Updated this week
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆35Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago