sirmarcel / cmlkit
tools for machine learning in condensed matter physics and quantum chemistry
☆34Updated 3 years ago
Alternatives and similar repositories for cmlkit:
Users that are interested in cmlkit are comparing it to the libraries listed below
- ☆21Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆31Updated this week
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆44Updated 5 years ago
- python workflow toolkit☆39Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11Updated 6 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- ☆21Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 2 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 3 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Moment Invariants Local Atomic Descriptor☆32Updated 8 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆42Updated this week
- Basis set optimization library for quantum chemistry☆34Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- An ecosystem for digital reticular chemistry☆48Updated 7 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- ☆25Updated last year
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆34Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated last week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 9 months ago