aryandeshwal / BO_of_COFsLinks
Python code for the paper Bayesian Optimization of Nanoporous Materials.
☆23Updated 2 years ago
Alternatives and similar repositories for BO_of_COFs
Users that are interested in BO_of_COFs are comparing it to the libraries listed below
Sorting:
- ☆33Updated 5 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆11Updated last week
- Split a MOF into its building blocks.☆23Updated 2 years ago
- A software for automating materials science computations☆31Updated 3 months ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- ☆22Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- ☆10Updated 5 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 10 months ago
- Robust NN MD simulator☆20Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- ☆12Updated 6 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- Helpers for working with pymatgen structure graphs.☆12Updated 7 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 weeks ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 2 months ago
- Input script for Monte Carlo (GCMC) simulations☆19Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆24Updated 4 years ago
- ☆26Updated 10 months ago