Alternatives and similar repositories for dxtb

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

• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆108Updated 8 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 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).
  ☆72Updated 2 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated last month
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 3 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆95Updated last week
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆58Updated 4 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆73Updated this week
• BingqingCheng / cace
  ☆82Updated 3 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated last month
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated 11 months ago
• imagdau / aseMolec
  ☆26Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆99Updated last year
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 6 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated last week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆62Updated 10 months 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
• zhaoqy1996 / YARP
  ☆46Updated 3 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆122Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated this week