qmlcode / tutorialLinks
Tutorials for machine learning with the QML library
☆13Updated 7 years ago
Alternatives and similar repositories for tutorial
Users that are interested in tutorial are comparing it to the libraries listed below
Sorting:
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- Benchmark data for density-functional theory method development.☆15Updated last month
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- The main branch of the Pyxaid code☆12Updated 8 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- Pseudopotential converter from upf to psp8☆11Updated 2 years ago
- Implementation of a machine learned density functional☆35Updated last year
- Soprano - a Python library to crack crystals!☆11Updated last month
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Updated last year
- GW100 data repository and post processing tools☆12Updated last year
- Machine learning tools for Chemistry☆10Updated 7 years ago
- Quantum to Molecular Mechanics (Q2MM)☆22Updated 2 years ago
- This is a mirror. Please check our main website on gitlab.☆28Updated this week
- The new generation molecular viewer for IPython notebook☆82Updated 5 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- Finite element methods for electronic structure calculations on small systems☆40Updated 2 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- A modular electronic structure theory code☆21Updated 7 years ago
- NWChem Documentation☆39Updated last week
- Ab Initio Energies☆10Updated this week
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆11Updated last year
- Monte Carlo and parallel tempering routines built on the pele foundation☆22Updated last year
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Updated 5 years ago