Material Modelling Service

This service computes electronic and phononic properties of materials using first-principle theory (DFT - ab-initio). The only requirements are a name and a crystal structure file (CIF/PDB/POSCAR, etc.) supported by ASE.

You can choose the specific calculator to use and the computational steps to perform.

Your User ID *
Calculator:
Smearing:
Compute:
Material structure *	Max 100kB

Explore our resources for materials data:

Alternatively, browse our examples, e.g., Al for a quick test.

NOTE: When possible, use the primitive lattice cell with the highest symmetry to significantly speed up calculations.

Results and running computations are stored in the data/modelling directory. By submitting data, you implicitly agree to share it with other colleagues for research purposes.

WARNING: This service provides a quick estimate of the electronic and vibrational dispersions. Results are not meant to be perfectly accurate. Project code at Gitlab. Powered by ASE.