rikigigi / analisiLinks
Code to analyze molecular dynamics trajectory
☆18Updated 10 months ago
Alternatives and similar repositories for analisi
Users that are interested in analisi are comparing it to the libraries listed below
Sorting:
- Phonon anharmonicity analysis from molecular dynamics☆132Updated last week
- generator of simple atomistic models☆28Updated 7 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆64Updated 6 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆59Updated 11 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated last week
- A grain boundary generation code☆76Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 4 months ago
- A for finding optimized SQS structures tool written in C++☆51Updated this week
- Site-Occupation Disorder☆44Updated 6 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated 3 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- ☆57Updated 3 years ago
- potfit force-matching code☆41Updated last year
- Massively parallel vibrational mode calculator.☆23Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 5 months ago
- A plugin to AiiDA for running simulations with VASP☆56Updated last week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- New ASE compliant Python interface to VASP☆132Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- Band structure unfolding made easy!☆57Updated last month
- Python interface for VASP☆86Updated 2 weeks ago