tsudalab / MDTSLinks
Materials Design by Monte Carlo Tree Search
☆35Updated 3 years ago
Alternatives and similar repositories for MDTS
Users that are interested in MDTS are comparing it to the libraries listed below
Sorting:
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆33Updated 3 weeks ago
- Original implementation of CSPML☆27Updated 9 months 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 2 years ago
- ☆18Updated 8 years ago
- ☆21Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- ☆12Updated 5 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated this week
- ☆14Updated 3 years ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- ☆17Updated 2 years ago
- Mirror of http://zeoplusplus.org/☆10Updated 7 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆11Updated 4 years ago
- ☆34Updated 3 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- Inorganic Reaction Prediction☆11Updated last year
- The Element Movers Distance for chemical composition similarity☆35Updated 6 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- ☆58Updated 2 years ago
- A software for automating materials science computations☆33Updated this week
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 months ago
- ☆26Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago