Alternatives and similar repositories for coulson

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

• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 10 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated 2 months ago
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆31Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated this week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated last week
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆21Updated 2 weeks ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆32Updated 3 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆31Updated last month
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 3 months ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆23Updated 3 weeks ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• m3g / Packmol.jl
  The future of Packmol
  ☆39Updated 5 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆24Updated 7 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated last month
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆48Updated last week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆25Updated last week
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year