Alternatives and similar repositories for dmf

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

• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated last week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆76Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆41Updated last year
• selimsami / qforce
  ☆60Updated last month
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆21Updated 4 years ago
• qcscine / sparrow
  ☆85Updated 11 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 3 months ago
• faccts / opi
  ORCA Python Interface
  ☆75Updated last week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• qcscine / chemoton
  ☆51Updated 11 months ago
• 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).
  ☆97Updated last week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 3 weeks ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆73Updated 2 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆38Updated last week
• emartineznunez / AutoMeKin
  Automated discovery of reaction Mechanisms and Kinetics
  ☆24Updated last month
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 4 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆43Updated 6 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆48Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year