Alternatives and similar repositories for IterativeRotationsAssignments:

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

• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 8 years ago
• GiovanniBussi / simplemd
  A simple Lennard-Jones molecular dynamics software
  ☆25Updated 7 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆24Updated 4 years ago
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆14Updated last week
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆15Updated last week
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆14Updated 9 months ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆24Updated 8 years ago
• qcscine / swoose
  ☆12Updated 5 months ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆32Updated 6 years ago
• 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
• whitead / ternviz
  ☆11Updated 9 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆33Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 10 months ago
• MolSSI / QCArchiveExamples
  Getting started docs, examples, tutorials, and use cases.
  ☆11Updated 3 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆31Updated 6 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 5 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆14Updated last year
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆22Updated this week
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 6 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆23Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆54Updated last week
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago