Alternatives and similar repositories for sGDML

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

• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆121Updated 3 weeks ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated 11 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆76Updated 3 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆108Updated 4 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆81Updated last year
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆104Updated last week
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆111Updated this week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 7 months ago
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated 2 weeks ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆55Updated 3 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated last week
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆142Updated this week
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆62Updated 3 years ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆172Updated 4 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• molmod / psiflow
  scalable molecular simulation
  ☆136Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆179Updated 6 years ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆108Updated last month
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆112Updated 3 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆93Updated last week
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago