Material Modeling Service

This service allows to compute some electronic and phononic properties of materials from first principle theory (DFT ab-initio). The only requirements are your credentials, and a file with format CIF/PDB/POSCAR etc (see the ASE documentation). In addition, you may choose the calculator to use, the computational steps to perform.

You are invited to search for your material in the following resources:

or simply use Al for a test.

The results and running computations are stored into data/modeling. By submitting your data here,you implicitely agree to share it with other colleagues.

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

*Your User ID :**
*Your password :**
Calculator:
Smearing:
Compute:
*Material structure :**

WARNING: This service is only meant to provide a quick estimate of the electronic and phononic dispersions. Results are not meant to be accurate. Project code at Gitlab. Powered by ASE.