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
  ☆21Updated last week
• patonlab / pyDFTD3
  Python version of Grimme's D3-dispersion correction for Gaussian input/output
  ☆18Updated 3 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 3 months ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆17Updated 3 weeks ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆34Updated 3 years ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆25Updated 3 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 2 weeks ago
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆21Updated last year
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 2 months ago
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 7 years ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 9 months ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated last week
• uw-cmg / MAST
  MAterials Simulation Toolkit for use with pymatgen
  ☆17Updated last year
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆16Updated 9 months ago
• berquist / chargemol
  2017-09-26 Linux source.
  ☆20Updated 3 years ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated 2 years ago
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 4 years ago
• nlesc-nano / auto-FOX
  A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
  ☆12Updated last year
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 2 months ago
• usnistgov / pyPRISM
  A framework for conducting polymer reference interaction site model (PRISM) calculations
  ☆44Updated 4 years ago
• Madsen-s-research-group / neuralil-public-releases
  Public releases of the NeuralIL differentiable neural-network force field
  ☆14Updated last year
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 9 years ago
• hema-ted / pycdft
  ☆30Updated 5 years ago