CSIprinceton / workshop-july-2022Links
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
☆53Updated 3 years ago
Alternatives and similar repositories for workshop-july-2022
Users that are interested in workshop-july-2022 are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- ☆17Updated 4 years ago
- ☆16Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- MACE_Osaka24 models☆19Updated 10 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- MLP training for molecular systems☆54Updated last month
- ☆30Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 4 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- python workflow toolkit☆43Updated last month
- ☆69Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆28Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆47Updated last week