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:
- ☆25Updated 8 months ago
- A software for automating materials science computations☆31Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 9 months ago
- ☆11Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated 3 months ago
- A program to automatically generate volcano plots for catalysis.☆13Updated 7 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last month
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated last week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 9 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- ☆20Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 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
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last week
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated last week
- ☆26Updated last month
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Updated 2 months ago
- ☆40Updated 2 weeks ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 3 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Training and evaluating machine learning models for atomistic systems.☆34Updated this week