i-pi / pimd-mooc
Interactive tutorials for the PIMD Massive Open Online Course
☆22Updated 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
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- high dimensional neural network potential☆22Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- ☆25Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- ☆29Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- ☆18Updated 6 years ago
- ☆51Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆56Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last month
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- ☆29Updated 2 months ago