i-pi / pimd-moocLinks
Interactive tutorials for the PIMD Massive Open Online Course
☆23Updated 2 years ago
Alternatives and similar repositories for pimd-mooc
Users that are interested in pimd-mooc are comparing it to the libraries listed below
Sorting:
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- ☆17Updated 4 years ago
- ☆26Updated 2 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- ☆67Updated 2 years ago
- ☆45Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated 2 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆17Updated 4 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- ☆60Updated 7 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 3 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆83Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago