tsudalab / MDTS
Materials Design by Monte Carlo Tree Search
☆33Updated 2 years ago
Related projects: ⓘ
- ☆30Updated 4 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 4 years ago
- ☆14Updated 2 years ago
- ☆21Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- Original implementation of CSPML☆18Updated 2 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Inorganic Reaction Prediction☆12Updated last month
- Utilities for molecular volume calculation☆10Updated 6 years ago
- ☆27Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆36Updated last year
- image-based generative model for inverse design of solid state materials☆37Updated 2 years ago
- Generative deep learning model for inorganic materials☆15Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆16Updated last year
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆11Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 2 years ago
- ☆18Updated 2 years ago
- ☆17Updated last year
- An elementary MD simulation program written in python☆23Updated 2 years ago
- Metadynamics code on the G-space.☆13Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆65Updated 2 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆34Updated 4 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 2 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆24Updated last month
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆36Updated last week