jablonkagroup/corral-environment-tasks huggingface dataset:
Task: Melting of Silicon - Level 1
Environment: corral_md (level_1 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 at 2500K for 500 ps. Use the Einstein relation to compute the diffusion coefficient from the mean squared displacement (MSD) data collected during the equilibration phase. 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. 56.00)
Task: Quenching of Sodium Silicate - Level 1
Environment: corral_md (level_1 task)
Description: Determine the glass transition temperature (Tg) of sodium silicate by quenching a molten configuration using molecular dynamics simulations. Start from the given pre-equilibrated molten sodium silicate structure. Use the provided Buckingham + Coulomb (BKS-type) potential with long-range electrostatics (PPPM) to define interatomic interactions. The potential file already contains the required pair_style, pair_coeff, and kspace_style commands and should be included directly. Perform the cooling and equilibration under zero external isotropic pressure control using NPT ensemble. Cool the system from 4000 K down to 300 K with a cooling rate of 10 K/ps and a pressure damping factor of 10000, then equilibrate the glass formed at 300 K for an additional 100 ps with a pressure damping factor of 5000. Estimate the glass transition temperature Tg by constructing the density–temperature curve and fitting two linear regimes corresponding to the high-temperature (supercooled liquid) and low-temperature (glassy) regions. Do not look the data beyond 2600 K as then the density becomes noisy. Extract Tg as the intersection point of the two fitted lines, and report the result in Kelvin (K).
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)
Task: Aluminum Surface Energy - Level 1
Environment: corral_md (level_1 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)