BingqingCheng / ML-in-chemistry-101Links
The course materials for "Machine Learning in Chemistry 101"
☆80Updated 4 years ago
Alternatives and similar repositories for ML-in-chemistry-101
Users that are interested in ML-in-chemistry-101 are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆73Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- MLP training for molecular systems☆51Updated 2 weeks ago
- ☆60Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆97Updated last week
- tmQM dataset files☆53Updated 5 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- ☆59Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆59Updated 5 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- ☆51Updated 11 months ago
- eChem: Jupyter book on theoretical chemistry☆107Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 3 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Generating Deep Potential with Python☆68Updated last week
- AI-enhanced computational chemistry☆104Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- Molecular structure optimizer☆124Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆100Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago