Alternatives and similar repositories for row

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

• cersonsky-lab / AniSOAP
  Library for computing anisotropy extension to SOAP descriptors
  ☆11Updated 3 weeks ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 4 years ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆42Updated last week
• superstar54 / x3dase
  X3D for Atomic Simulation Environment
  ☆14Updated 4 years ago
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆21Updated this week
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆20Updated 3 weeks ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆29Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 10 months ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆28Updated last week
• m3g / Packmol.jl
  The future of Packmol
  ☆38Updated 3 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆15Updated last week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated 2 weeks ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 10 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆46Updated last month
• lab-cosmo / kernel-tutorials
  A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
  ☆23Updated last year
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated 2 weeks ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 10 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last week
• dario-coscia / blip
  This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)
  ☆25Updated 3 weeks ago
• henriasv / molecular-builder
  Builder for molecular systems
  ☆17Updated 5 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆63Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 2 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 5 months ago
• BlauGroup / HiPRGen
  ☆26Updated 10 months ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last month