Alternatives and similar repositories for glompo

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

• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆13Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆26Updated 3 weeks ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated last week
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• lab-cosmo / kernel-tutorials
  A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
  ☆24Updated 2 years ago
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆41Updated 10 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆23Updated 2 weeks ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• BlauGroup / HiPRGen
  ☆27Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆39Updated 4 years ago
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆16Updated last year
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated 3 weeks ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 5 years ago
• atomistic-machine-learning / field_schnet
  ☆23Updated 3 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆21Updated 3 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆76Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• apax-hub / apax
  A flexible and performant framework for training machine learning potentials.
  ☆32Updated last week
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆28Updated last week
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆23Updated 5 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆61Updated 6 months ago
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆23Updated last year
• hille721 / solvatum
  Solv@TUM - The Solvation Free Energy Database
  ☆13Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago