Alternatives and similar repositories for aten

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

• jkitchin / python-reaxff
  python wrappers for generating training files for the ReaxFF code
  ☆24Updated 11 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 8 months ago
• potfit / potfit
  potfit force-matching code
  ☆41Updated last year
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆31Updated 6 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated last month
• arohl / gdis
  A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
  ☆46Updated 3 months ago
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆55Updated last year
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆57Updated 2 months ago
• Molcas / OpenMolcas
  The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…
  ☆65Updated 3 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆67Updated last year
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆110Updated last week
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆30Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆56Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated last year
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆88Updated last year
• ISISNeutronMuon / MDANSE
  MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
  ☆27Updated last week
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆46Updated last year
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆37Updated 9 years ago
• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆46Updated 8 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 4 months ago
• Atomistica / atomistica
  Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
  ☆88Updated 3 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated 2 months ago
• JohnKendrick / PDielec
  PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra
  ☆13Updated 3 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆35Updated 2 years ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆22Updated 9 months ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆43Updated last month
• ericwwelch314 / VASP-DFT-Tutorial
  General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well
  ☆17Updated 7 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 2 months ago
• vossjo / ase-espresso
  ase interface for Quantum Espresso
  ☆67Updated 5 years ago