a-ws-m / unlockNNLinks
A Python package for adding uncertainties to neural network models of chemical systems.
☆26Updated 3 years ago
Alternatives and similar repositories for unlockNN
Users that are interested in unlockNN are comparing it to the libraries listed below
Sorting:
- ☆27Updated last year
- ☆42Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- A program to automatically generate volcano plots for catalysis.☆15Updated 11 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- ☆17Updated 7 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆22Updated 4 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 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…☆14Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆14Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- A graph database tool for experimental data in materials science and chemistry.☆19Updated 10 months ago
- A software for automating materials science computations☆33Updated 3 weeks ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated 11 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 2 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated 3 weeks ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 7 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Predict materials properties using only the composition information!☆17Updated 5 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated 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.☆37Updated 2 years ago
- Alchemical machine learning interatomic potentials☆31Updated last year