Alternatives and similar repositories for fastoverlap

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

• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆18Updated last month
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆17Updated last year
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 6 years ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆15Updated 3 weeks ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆38Updated 2 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• uw-cmg / MAST
  MAterials Simulation Toolkit for use with pymatgen
  ☆17Updated last year
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated last week
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated 2 weeks ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 8 months ago
• eriksen-lab / decodense
  decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations
  ☆11Updated 7 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated 2 years ago
• patonlab / pyDFTD3
  Python version of Grimme's D3-dispersion correction for Gaussian input/output
  ☆17Updated 2 years ago
• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆33Updated this week
• qchemsoftware / teaching
  Quantum Chemistry Teaching Labs and Exercises
  ☆10Updated 2 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated last week
• ebylaska / PWDFT
  Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
  ☆15Updated 2 weeks ago
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 2 months ago
• loriab / qcdb
  Databases and Interoperability in Quantum Chemistry
  ☆13Updated 7 years ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆21Updated 4 years ago
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• nomad-coe / electronic-parsers
  ☆20Updated last week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated last month
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…
  ☆40Updated last week
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆21Updated last month