BingqingCheng / ML-in-chemistry-101Links
The course materials for "Machine Learning in Chemistry 101"
☆84Updated 5 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:
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated this week
- ☆61Updated 6 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Generating Deep Potential with Python☆71Updated this week
- tmQM dataset files☆62Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- ☆54Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- eChem: Jupyter book on theoretical chemistry☆110Updated 3 months ago
- Molecular structure optimizer☆128Updated 3 years ago
- MLP training for molecular systems☆55Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago