CSIprinceton / workshop-july-2022
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
☆50Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for workshop-july-2022
- MLP training for molecular systems☆40Updated 2 weeks ago
- ☆17Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- add the influence of external field to REANN model☆23Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- Active Learning for Machine Learning Potentials☆45Updated 6 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months 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
- ☆26Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- ☆46Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 2 weeks ago
- python workflow toolkit☆35Updated 2 weeks ago
- This software is a general purpose classical simulation package.☆46Updated last week
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- An interactive structure viewer alongside its simulated diffraction pattern☆16Updated last month
- code for single-ended and double-ended molecular GSM☆53Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆69Updated 3 weeks ago