CSIprinceton / workshop-july-2022Links
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
☆51Updated 2 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:
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 6 months ago
- MLP training for molecular systems☆47Updated last week
- DeePMD-kit plugin for various graph neural network models☆46Updated last week
- ☆27Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 6 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated 2 weeks ago
- ☆25Updated 2 years ago
- A software for automating materials science computations☆30Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- LAMMPS tutorials for both beginners and advanced users: the article☆22Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- add the influence of external field to REANN model☆24Updated 8 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last week
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆77Updated this week
- ☆17Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week