aoterodelaroza / critic2
Analysis of quantum chemical interactions in molecules and solids.
☆103Updated last week
Alternatives and similar repositories for critic2:
Users that are interested in critic2 are comparing it to the libraries listed below
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆72Updated last month
- Python tools to handle CP2K output files☆39Updated last week
- A library of ultrasoft and PAW pseudopotentials☆75Updated 2 years ago
- Python Cp2k interface☆93Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆77Updated 3 months ago
- ☆66Updated last year
- Python interface for VASP☆81Updated last week
- ☆51Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆74Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 4 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 7 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 7 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- A... M... L...☆47Updated 3 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆58Updated last week
- Site-Occupation Disorder☆42Updated last year
- Blender extensions for illustrations of phonons☆62Updated 6 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆95Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆66Updated 7 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated last week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago