gabor1 / chemrev-gprLinks
Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020
☆12Updated 4 years ago
Alternatives and similar repositories for chemrev-gpr
Users that are interested in chemrev-gpr are comparing it to the libraries listed below
Sorting:
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆87Updated this week
- Shaded 😎 quantile plots☆12Updated 3 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆11Updated last year
- Sparse Linear Regression Models☆19Updated this week
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆19Updated 8 months ago
- plug-n-play black box optimizer for high-throughput computing☆51Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- COMBO for Python 3☆34Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆85Updated 4 months ago
- ☆18Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- This is a mirror. Please check our main website on gitlab.☆28Updated this week
- Course materials for "Applied AI for Materials Science and Engineering"☆67Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- Gibbs-Helmholtz Graph Neural Network☆19Updated 2 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆21Updated last year
- ☆16Updated 3 years ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 4 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 10 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 6 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated last year
- Up-scale python functions for high-performance computing (HPC)☆53Updated this week
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆18Updated last year
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆26Updated last week
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆22Updated last year