tongzhugroup / Chapter13-tutorial
☆11Updated last year
Alternatives and similar repositories for Chapter13-tutorial:
Users that are interested in Chapter13-tutorial are comparing it to the libraries listed below
- NN PES for reactions.☆10Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- ☆19Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆37Updated 4 years ago
- Wyckoff Inorganic Crystal Generator Framework☆20Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆33Updated 4 months ago
- An elementary MD simulation program written in python☆23Updated 3 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆17Updated 4 months ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last week
- Tutorials for DeepModeling projects.☆14Updated 5 months ago
- ☆27Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆26Updated 3 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆21Updated last year
- ☆26Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 9 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆35Updated 3 weeks ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆15Updated 7 months ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- ☆18Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆19Updated 2 months ago