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 this week
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated 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…
  ☆81Updated last week
• selimsami / qforce
  ☆61Updated 2 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆41Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 2 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆46Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• qcscine / chemoton
  ☆51Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated 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).
  ☆101Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆43Updated this week
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 3 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 4 years ago
• qcscine / sparrow
  ☆86Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated this week
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated last month
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 10 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆24Updated 5 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last week
• 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
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆67Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆102Updated 3 weeks ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated 2 weeks ago