Alternatives and similar repositories for IterativeRotationsAssignments:

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

• nlesc-nano / auto-FOX
  A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
  ☆11Updated last year
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 8 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated last month
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• whitead / ternviz
  ☆11Updated 10 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆25Updated 4 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆24Updated 8 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 11 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆48Updated last month
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• insilichem / esigen
  Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
  ☆21Updated 6 years ago
• GiovanniBussi / simplemd
  A simple Lennard-Jones molecular dynamics software
  ☆25Updated 8 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆18Updated 4 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆27Updated 2 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 5 months ago
• gromacstutorials / gromacstutorials.github.io
  Repository of the gromacstutorials webpage
  ☆11Updated 8 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆15Updated 10 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 7 months ago
• qcscine / swoose
  ☆13Updated 7 months ago
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• wesbarnett / trappeua
  GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
  ☆13Updated 2 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆58Updated this week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 5 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago