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:
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- high dimensional neural network potential☆22Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- ☆44Updated 2 months ago
- ☆19Updated 7 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- ☆45Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- materialyzeai / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 5 years ago
- Generate random alloys and compute various properties☆63Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- Site-Occupation Disorder☆47Updated 8 months ago
- LAMMPS plugin for AiiDA☆26Updated last week
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- ☆19Updated 4 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago