SPARC-X / SPARC
Simulation Package for Ab-initio Real-space Calculations
☆73Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for SPARC
- ☆11Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 8 months ago
- Fermi surface generation, analysis and visualisation.☆87Updated last week
- A grain boundary generation code☆56Updated last year
- Python interface for VASP☆78Updated 2 weeks ago
- The Temperature Dependent Effective Potentials (TDEP) code☆61Updated this week
- A Python library and command line interface for automated free energy calculations☆70Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆64Updated 3 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 7 months ago
- A high-performance framework for solving phonon and electron Boltzmann equations☆86Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆78Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆70Updated last year
- updated constant potential plugin for LAMMPS☆36Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Python package to analyse the structural dynamics of perovskites☆33Updated 3 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- Statistical Mechanics on Lattices☆65Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆100Updated this week
- Full public release of large scale and linear scaling DFT code CONQUEST☆102Updated this week
- Python package to analyse electron density & electrostatic potential grids☆83Updated 10 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 2 months ago
- ☆71Updated this week
- ☆64Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- General purpose tools for high-throughput catalysis☆85Updated 4 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- potfit force-matching code☆34Updated 8 months ago
- Massively parallel vibrational mode calculator.☆22Updated 2 months ago
- Matlab Simulation Package for Ab-initio Real-space Calculations☆28Updated last year