i-pi / pimd-mooc
Interactive tutorials for the PIMD Massive Open Online Course
☆19Updated last year
Related projects ⓘ
Alternatives and complementary repositories for pimd-mooc
- ☆13Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- python workflow toolkit☆35Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆47Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- ☆17Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆12Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆22Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- ☆39Updated 4 years ago
- ☆46Updated 3 weeks ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆16Updated last month
- Metadynamics code on the G-space.☆13Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆21Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 11 months ago
- Force-field-enhanced Neural Networks optimized library☆23Updated last week
- MLP training for molecular systems☆40Updated 2 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- ☆11Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- ☆20Updated 7 months ago
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week