Alternatives and similar repositories for Amesp:

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

• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 3 years ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆25Updated 2 months ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆24Updated this week
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆24Updated 3 weeks ago
• MatthewRHermes / mrh
  MRH's research code
  ☆23Updated this week
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆28Updated 5 months ago
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆9Updated 5 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆30Updated last year
• jcerezochem / fcc_tools
  Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
  ☆13Updated last month
• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆35Updated 10 months ago
• cmdlab / pyGWBSE
  python workflow for GW-BSE calculation
  ☆27Updated last year
• yangwangmadrid / EzReson
  An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…
  ☆27Updated last year
• John-zzh / pyscf_TDDFT_ris
  efficient TDDFT-ris based on MOKIT and PySCF
  ☆16Updated last month
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 3 weeks ago
• rjdirisio / pyvibdmc
  A general purpose library to study vibrational problems using diffusion monte carlo
  ☆17Updated 6 months ago
• dralgroup / MLinQCbook22
  ☆25Updated 2 years ago
• schuurman-group / graci
  General Reference Configuration Interaction package
  ☆14Updated 2 weeks ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆62Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated last month
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated last week
• John-zzh / TDDFT_Davidson
  a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
  ☆11Updated 6 months ago
• JunboLu / CP2K_kit
  ☆13Updated 2 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 6 months ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆41Updated last year