CSIprinceton / workshop-july-2020Links
Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
☆22Updated 5 years ago
Alternatives and similar repositories for workshop-july-2020
Users that are interested in workshop-july-2020 are comparing it to the libraries listed below
Sorting:
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 3 months ago
- high dimensional neural network potential☆22Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- ☆45Updated 5 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated last week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆38Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 7 months ago
- Constant potential method in LAMMPS☆53Updated 2 years ago
- ☆19Updated 7 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated last month
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 4 months ago
- ☆73Updated 2 years ago
- Generating Deep Potential with Python☆71Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- A module for ASE for elastic constants calculation.☆47Updated 2 weeks ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- Machine Learning Interatomic Potential Predictions☆94Updated last year