AI4Mat is a project from the CDFM group at IIT Delhi focused on AI-driven discovery of functional materials. This demo showcases a curated set of predicted structures along with their computed properties: density of states (DOS), electronic band structure, and ab initio molecular dynamics (AIMD) trajectories.
Each entry below is an individual material predicted or screened by the AI4Mat workflow. Click a structure to explore its properties interactively.
Structures
Coming soon: Structure pages are being prepared and will appear here shortly.
About the Data
Each structure page provides:
| Section | Contents |
|---|---|
| Crystal Structure | 3D interactive viewer, lattice parameters, space group |
| Density of States | Total and projected DOS plots |
| Band Structure | Electronic band structure along high-symmetry paths |
| AIMD Trajectory | Animated trajectory, energy/temperature evolution |
Data is computed using DFT as implemented in VASP. For methodology details, refer to the associated publication.