Alternatives and similar repositories for fcc_tools

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

• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆27Updated 10 months ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 9 years ago
• polyluxus / tools-for-g16.bash
  A collection of tools for the help with Gaussian 16.
  ☆34Updated 5 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆46Updated last year
• grimme-lab / xtbiff
  General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
  ☆11Updated 4 years ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆23Updated 2 years ago
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆27Updated last month
• SCM-NV / nano-qmflows
  Package containing several workflows to compute molecular properties for nanomaterials
  ☆12Updated last year
• JunboLu / CP2K_kit
  ☆15Updated 3 years ago
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆15Updated last year
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• dimonaks / siman
  Manager for first-principles calculations
  ☆18Updated last month
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated 5 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated last month
• 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…
  ☆49Updated 2 months ago
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆20Updated 5 years ago
• sekocha / pypolymlp
  Generator of polynomial machine learning potentials
  ☆18Updated last month
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆29Updated 6 years ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated 2 weeks ago
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated last year
• carlosborca / CrystaLattE
  Set of scripts to automate the calculation of crystal lattice energies.
  ☆14Updated last year
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆54Updated this week
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆10Updated 5 years ago
• mqcomplab / Fanpy
  Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…
  ☆19Updated last month
• philipmnel / pyvpt2
  Python module for VPT2 calculations using Psi4 and QCEngine.
  ☆16Updated 6 months ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆31Updated 2 years ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 6 years ago
• grimme-lab / xtb_docs
  ☆36Updated last month
• lanl / NEXMD
  ☆33Updated last year
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated 3 months ago