EmilSkaaning / DeepStruc
DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
☆25Updated last year
Alternatives and similar repositories for DeepStruc:
Users that are interested in DeepStruc are comparing it to the libraries listed below
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 7 months ago
- ☆26Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- ☆10Updated this week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆22Updated 2 years ago
- MLP training for molecular systems☆46Updated this week
- Chemical intuition for surface science in a package.☆25Updated this week
- ☆25Updated 5 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆79Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆27Updated 7 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated 3 weeks ago
- ☆17Updated 7 years ago
- ☆27Updated 3 years ago
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- ☆43Updated 2 years ago
- ☆46Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆38Updated 2 weeks ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 3 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year