☆20Dec 15, 2025Updated 2 months ago
Alternatives and similar repositories for metallicious
Users that are interested in metallicious are comparing it to the libraries listed below
Sorting:
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- QM-based enzyme model generation and validation.☆15Feb 11, 2026Updated 3 weeks ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Feb 24, 2026Updated 2 weeks ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Feb 27, 2026Updated last week
- PyTorch Autodiff DFT-D4 Implementation.☆24Mar 2, 2026Updated last week
- ☆25Mar 8, 2023Updated 3 years ago
- MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…☆29Aug 17, 2025Updated 6 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 3 months ago
- ☆10Feb 25, 2021Updated 5 years ago
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆13Jul 27, 2024Updated last year
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- ☆26Jul 23, 2024Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆21Aug 29, 2024Updated last year
- Builder for molecular systems☆17Feb 3, 2026Updated last month
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated last year
- Molecular Dynamics for Experimentalists☆66Nov 18, 2025Updated 3 months ago
- automated reaction profile generation☆198Feb 19, 2026Updated 2 weeks ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 10 months ago
- A universal file format for gas adsorption experiments☆22Jan 6, 2026Updated 2 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 6 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- CHE 599 at Oregon State University☆21Dec 4, 2020Updated 5 years ago
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 3 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Jun 28, 2022Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆24Mar 2, 2026Updated last week
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆20Feb 14, 2024Updated 2 years ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆61Jun 18, 2024Updated last year
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Porosity analysis tool☆18Oct 22, 2021Updated 4 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Jan 17, 2022Updated 4 years ago
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year