Alternatives and similar repositories for accelerated-dft

Users that are interested in accelerated-dft are comparing it to the libraries listed below

• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated 2 weeks ago
• junminchen / PhyNEO
  For advanced physics-driven combined with neural network enhancement force field.
  ☆17Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆22Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆70Updated last month
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆59Updated 5 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆73Updated last year
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆25Updated 2 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆62Updated 9 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 3 months ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆29Updated 4 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 4 months ago
• cc-ats / mlp_tutorial
  ☆31Updated 2 years ago
• zhaoqy1996 / YARP
  ☆50Updated 3 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated 2 weeks ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆121Updated 4 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆77Updated last month
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated 2 weeks ago
• qcscine / chemoton
  ☆54Updated 3 months ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• selimsami / qforce
  ☆61Updated 6 months ago