i-pi / pimd-mooc
Interactive tutorials for the PIMD Massive Open Online Course
☆21Updated last year
Alternatives and similar repositories for pimd-mooc:
Users that are interested in pimd-mooc are comparing it to the libraries listed below
- ☆16Updated 3 years ago
- ☆25Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆21Updated 5 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆18Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆32Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 3 months ago
- ☆26Updated 2 years ago
- ☆20Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 3 months ago
- ☆42Updated 4 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 8 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆64Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆13Updated 11 months ago
- ☆63Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- ☆18Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 7 months ago
- ☆28Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week