Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy
☆13Nov 24, 2025Updated 3 months ago
Alternatives and similar repositories for CatalysisHubBackend
Users that are interested in CatalysisHubBackend are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Feb 28, 2020Updated 6 years ago
- Dual Adaptive Sampling for Machine Learning Interatomic potential.☆10Dec 3, 2021Updated 4 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- An API btw Quantum ESPRESSO and Python☆20Jan 28, 2022Updated 4 years ago
- High-throughput workflows to calculate surface energies of solids.☆11Jun 24, 2024Updated last year
- Molecular simulation toolkit☆20Sep 17, 2025Updated 6 months ago
- A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com …☆14Feb 5, 2026Updated last month
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆15Nov 27, 2023Updated 2 years ago
- ☆24Jan 22, 2026Updated 2 months ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Feb 3, 2024Updated 2 years ago
- Submit slurm cluster job(Sbatch) inside python and avoid shell script. Submission cmd can be customized to add more options.☆14Sep 6, 2020Updated 5 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated last year
- ☆10Oct 28, 2022Updated 3 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Jun 27, 2024Updated last year
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- Battery aging modes across NMC☆12Oct 26, 2022Updated 3 years ago
- ☆31May 27, 2020Updated 5 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆116Oct 8, 2024Updated last year
- ☆11Nov 3, 2019Updated 6 years ago
- Materials Design by Monte Carlo Tree Search☆35Dec 2, 2021Updated 4 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆30Feb 16, 2022Updated 4 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- ☆14May 9, 2024Updated last year
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆37Dec 26, 2021Updated 4 years ago
- Ligand binding site prediction and virtual screening☆12Oct 26, 2018Updated 7 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Apr 28, 2021Updated 4 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆18Apr 27, 2024Updated last year
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Sep 24, 2022Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Jun 19, 2023Updated 2 years ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- ☆15Sep 5, 2025Updated 6 months ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Apr 11, 2025Updated 11 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 3 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 years ago