jablonkagroup/corral-environment-tasks huggingface dataset:
Task: Melting of Silicon - Level 2
Environment: corral_md (level_2 task)
Description: Calculate the average self diffusion coefficient of liquid silicon at 2500K using molecular dynamics simulations with LAMMPS. Start from a crystalline silicon structure, which is replicated three times in each direction. The Stillinger-Weber (SW) potential should be used to describe interatomic interactions. Perform the heating and equilibration under zero external isotropic pressure control using NPT ensemble. Heat the system from 300K to 2500K at a rate of 2.2 K/ps, then equilibrate the liquid for 500 ps. Use the Einstein relation to compute the diffusion coefficient from the mean squared displacement (MSD) data. Report the diffusion coefficient in units of m²/s.
Allowed tools: get_potential_metadata, get_structure_from_mp_text, convert_structure_to_lammps_data, run_lammps, get_nth_run_log, keyword_log_extractor, visualisation_tool
Submission format: numerical value without units (eg. 1.77e-10)
Task: Aluminum Surface Energy - Level 2
Environment: corral_md (level_2 task)
Description: Calculate the surface energy of Aluminum for the surface whose normal is along the given direction by removing periodic boundary conditions in the given direction and computing the energy difference per unit area between the bulk and surface configurations. Use the Embedded Atom Method (EAM) potential and the following simulation parameters. The simulation should replicate the unit cell 5 times in each of the x, y, and z directions. Return the surface energy in eV/Å² units.
Allowed tools: get_potential_metadata, get_structure_from_mp_text, convert_structure_to_lammps_data, run_lammps, get_nth_run_log, keyword_log_extractor, visualisation_tool
Submission format: numerical value without units (eg. 56.00)