i-pi / pimd-moocLinks
Interactive tutorials for the PIMD Massive Open Online Course
☆24Updated 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)☆40Updated last week
- ☆19Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆55Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆94Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 10 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆21Updated 4 months ago
- ☆62Updated last year
- ☆28Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated last week
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- high dimensional neural network potential☆22Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆43Updated 10 months ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- Compressive sensing lattice dynamics☆32Updated 10 months ago
- ☆72Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- ☆45Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆33Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last month