HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | R-3 (148) | 35.530 | 35.530 | 5.436 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 35.028 | 35.028 | 5.371 | 90.00 | 90.00 | 120.00 | -3250.768 eV | 0.67% | Download CIF |
| MACE-OFF | R-3 (148) | 35.379 | 35.379 | 5.353 | 90.00 | 90.00 | 120.00 | -373269.917 kJ/mol | 0.40% | Download CIF |
| UMA | R-3 (148) | 35.545 | 35.545 | 5.435 | 90.00 | 90.00 | 120.00 | -3239.802 eV | 0.02% | Download CIF |
| GAFF+MACE | R-3 (148) | 35.021 | 35.021 | 5.373 | 90.00 | 90.00 | 120.00 | -3250.769 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 35.286 | 35.286 | 5.264 | 90.00 | 90.00 | 120.00 | -373269.950 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA Best | R-3 (148) | 35.532 | 35.532 | 5.435 | 90.00 | 90.00 | 120.00 | -3239.793 eV | 0.00% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.