Alternatives and similar repositories for aiida-gaussian:

Users that are interested in aiida-gaussian are comparing it to the libraries listed below

• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆20Updated 2 years ago
• NickWoods1 / scf-xn-testsuite
  Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
  ☆13Updated 5 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated this week
• DefAP / defap
  DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …
  ☆20Updated last year
• nomad-coe / electronic-parsers
  ☆20Updated 2 weeks ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆24Updated 2 years ago
• superstar54 / x3dase
  X3D for Atomic Simulation Environment
  ☆12Updated 4 years ago
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆17Updated 10 months ago
• berquist / chargemol
  2017-09-26 Linux source.
  ☆13Updated 3 years ago
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 2 months ago
• tilaskabengele / BiCrystal
  BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
  ☆13Updated last year
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆17Updated 4 years ago
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆20Updated last month
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated 2 weeks ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 6 months ago
• itamblyn / scripts
  ☆18Updated 6 years ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated last week
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆16Updated last year
• Matgenix / turbomoleio
  Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…
  ☆20Updated 3 months ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆21Updated 7 years ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 2 months ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆19Updated 6 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆33Updated last year
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated 11 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 6 months ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆33Updated 3 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆35Updated 3 weeks ago
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆19Updated 5 months ago