a-ws-m / unlockNN
A Python package for adding uncertainties to neural network models of chemical systems.
☆22Updated 2 years ago
Related projects: ⓘ
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated last month
- ☆20Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 4 months ago
- A program to automatically generate volcano plots for catalysis.☆11Updated 4 months ago
- A fully featured ASE calculator for xTB☆12Updated last week
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- Moment Invariants Local Atomic Descriptor☆30Updated 3 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 5 months ago
- ☆16Updated 2 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆14Updated 3 months ago
- Software for evaluating pareto-optimal synthesis pathways☆21Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 5 months ago
- ☆23Updated 2 months ago
- Predict materials properties using only the composition information!☆12Updated last week
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆13Updated last month
- A graph database tool for experimental data in materials science and chemistry.☆16Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 6 months ago
- ☆10Updated 4 years ago
- A collection of files related to machine learning force fields☆18Updated 10 months ago
- AlabOS: Managing the workflows in the Autonomous lab☆25Updated 3 weeks ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Charge equilibration method for crystal structures☆9Updated last year
- materials science related animations☆11Updated 4 months ago
- Random symmetric initialization of crystals☆18Updated 6 years ago
- A software for automating materials science computations☆30Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 2 weeks ago
- ☆9Updated 5 months ago
- Input script for Monte Carlo (GCMC) simulations☆10Updated 2 weeks ago