materialscloud-org / learn-fireside
☆20Updated 4 years ago
Alternatives and similar repositories for learn-fireside:
Users that are interested in learn-fireside are comparing it to the libraries listed below
- high dimensional neural network potential☆23Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated last week
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆26Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆22Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- ☆16Updated 3 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆67Updated 8 months ago
- A simple walkthrough and template for NEB runs on VASP.☆15Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 3 weeks ago
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated 9 months ago
- ☆29Updated 3 months ago
- ☆23Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago