Alternatives and similar repositories for atomistic-software

Users that are interested in atomistic-software are comparing it to the libraries listed below

• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated last week
• berquist / chargemol
  2017-09-26 Linux source.
  ☆14Updated 3 years ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last month
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 2 weeks 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…
  ☆16Updated 2 weeks ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆19Updated this week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆35Updated 3 months ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 5 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 6 months ago
• munrojm / DiSPy
  Utility for applying the distortion symmetry method.
  ☆28Updated last year
• itamblyn / scripts
  ☆18Updated 6 years ago
• MDIL-SNU / AMP2
  ☆23Updated last year
• BingqingCheng / MLP-highP-H
  ☆17Updated 4 years ago
• i-pi / tutorials-schools
  ☆17Updated 4 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆40Updated this week
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 2 months ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆22Updated 7 years ago
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆20Updated 4 months ago
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 2 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆43Updated 5 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆42Updated last year
• 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
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 4 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆38Updated 5 months ago
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆18Updated 5 years ago