Alternatives and similar repositories for fcc_tools

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

• grimme-lab / xtbiff
  General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
  ☆10Updated 3 years ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 8 years ago
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆9Updated 5 years ago
• polyluxus / tools-for-g16.bash
  A collection of tools for the help with Gaussian 16.
  ☆31Updated 5 years ago
• JunboLu / CP2K_kit
  ☆15Updated 2 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 10 months ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆26Updated 5 months ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆22Updated last year
• dimonaks / siman
  Manager for first-principles calculations
  ☆18Updated 2 weeks ago
• SCM-NV / nano-qmflows
  Package containing several workflows to compute molecular properties for nanomaterials
  ☆12Updated last year
• carlosborca / CrystaLattE
  Set of scripts to automate the calculation of crystal lattice energies.
  ☆14Updated 9 months ago
• sekocha / pypolymlp
  Generator of polynomial machine learning potentials
  ☆15Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆42Updated last year
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated last year
• berquist / chargemol
  2017-09-26 Linux source.
  ☆14Updated 3 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆25Updated last month
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 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
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆42Updated 3 years ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• JuDFTteam / aiida-kkr
  AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…
  ☆14Updated 2 months ago
• grimme-lab / xtb_docs
  ☆35Updated this week
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 5 months ago
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆29Updated 8 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 5 months ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 4 years ago
• issp-center-dev / abICS
  ab-Initio Configuration Sampling tool kit (abICS)
  ☆17Updated last month
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated this week