piyushtagade / SLAMDUNCS
A deep learning Bayesian framework for attribute driven inverse materials design
☆14Updated 5 years ago
Alternatives and similar repositories for SLAMDUNCS:
Users that are interested in SLAMDUNCS are comparing it to the libraries listed below
- ☆18Updated 4 years ago
- ☆14Updated 6 years ago
- A simple tutorial for simulating polymers in LAMMPS.☆9Updated 5 years ago
- ☆14Updated 2 years ago
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- Graphic user interface (GUI) for the battery database.☆16Updated 2 years ago
- Python package to model and to perform topology optimization for graphene kirigami using deep learning☆29Updated 4 years ago
- Querying databases, Organizing and Plotting Data: Query Pymatgen for properties like Young's modulus and melting temperature Organize dat…☆14Updated 3 years ago
- A molecular dynamics tutorial for new researchers in the area of nanomechanics.☆14Updated 2 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Updated 4 years ago
- Code base for the graph neural network-based polygrain microstructure property prediction project☆42Updated 2 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 3 weeks ago
- ☆16Updated 5 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Updated 3 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- Physics Informed Neural Networks (PINNs) code to solve the 3D Poisson-Boltzmann equation.☆10Updated 2 weeks ago
- ☆24Updated 4 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Updated 4 years ago
- Physics-Informed Neural Networks for Solving Multiscale Mode-Resolved Phonon Boltzmann Transport Equation☆20Updated 3 years ago
- This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally,…☆13Updated 2 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- Chemical kinetics with tensorflow. Use tensorflow deep learning platform to numerically calculate chemical rate equations for chemical ki…☆14Updated 3 years ago
- Codes for translating structural defects to atomic properties☆14Updated 2 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆11Updated 5 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆17Updated last month
- scalable multi-fidelity machine learning☆9Updated 3 years ago
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆33Updated 5 months ago
- Code for the paper "Deep learning of thermodynamics-aware reduced-order models from data" published in Computer Methods in Applied Mechan…☆14Updated last year
- mechanoChemML library☆16Updated 2 years ago
- ☆10Updated 2 years ago