Alternatives and similar repositories for tmQM

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

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 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).
  ☆88Updated last month
• zhaoqy1996 / YARP
  ☆47Updated 3 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆100Updated last month
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• 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
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• qcscine / chemoton
  ☆50Updated 11 months 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
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated last week
• qcscine / sparrow
  ☆84Updated 11 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆75Updated last week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 8 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• grimme-lab / xtb_docs
  ☆35Updated this week
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated 10 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆75Updated 2 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆52Updated 2 weeks 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 5 months ago