Alternatives and similar repositories for orient-molecule

Users that are interested in orient-molecule are comparing it to the libraries listed below

• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆47Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆58Updated 8 months ago
• WilmerLab / mofun
  ☆24Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆59Updated last month
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆32Updated 2 years ago
• faccts / opi
  ORCA Python Interface
  ☆99Updated this week
• MDAnalysis / transport-analysis
  A Python package to compute and analyze transport properties.
  ☆16Updated 4 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 2 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated last month
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated last month
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 2 months ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆40Updated 4 years ago
• grimme-lab / xtb_docs
  ☆36Updated 2 weeks ago