gabor1 / chemrev-gpr
Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020
☆11Updated 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 8 years ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 3 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- Sparse Gaussian Process Potentials☆27Updated last month
- CBE 504 at Princeton☆16Updated 3 weeks ago
- ☆17Updated last month
- This is a mirror. Please check our main website on gitlab.☆29Updated last week
- Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"☆12Updated last year
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆31Updated 2 years ago
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆17Updated 3 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆21Updated last year
- Repo for a DOE HPC workflow training event☆13Updated 2 years ago
- Material of the seminar "Julia for Materials Modelling"☆29Updated last year
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆18Updated last month
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 4 months ago
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆22Updated 9 months ago
- ☆11Updated 2 months ago
- A julia package for the manipulation of crystal net representations and topology☆44Updated 3 weeks ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆37Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- Python tools for quantum chemical calculations☆17Updated last year
- A fully automated approach to determine the melting temperature of crystalline materials☆18Updated 9 months ago
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- plug-n-play black box optimizer for high-throughput computing☆47Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- ☆14Updated 7 years ago