DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
☆26Oct 2, 2023Updated 2 years ago
Alternatives and similar repositories for DeepStruc
Users that are interested in DeepStruc are comparing it to the libraries listed below
Sorting:
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆36Dec 19, 2024Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆15Feb 12, 2026Updated 2 weeks ago
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆10Sep 26, 2025Updated 5 months ago
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 6 years ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 3 years ago
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- ☆14Jan 22, 2025Updated last year
- Structural constraint integration in a generative model for the discovery of quantum materials☆28Oct 2, 2025Updated 5 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- CHE 599 at Oregon State University☆21Dec 4, 2020Updated 5 years ago
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆19Jan 28, 2026Updated last month
- ☆73May 4, 2023Updated 2 years ago
- LaTeX/Python code for maintaining my CV; integrates with website code (see rkurchin.github.io repo)☆15Jun 14, 2022Updated 3 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Feb 24, 2026Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- ☆20Dec 15, 2025Updated 2 months ago
- ☆18Jul 29, 2024Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Feb 1, 2026Updated last month
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year