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 | P-1 (2) | 5.655 | 8.784 | 16.191 | 92.29 | 94.54 | 90.03 | - | - | Download CIF |
| MACE | P-1 (2) | 5.589 | 8.617 | 15.706 | 89.59 | 84.80 | 89.55 | -593.240 eV | 2.21% | Download CIF |
| MACE-OFF | P-1 (2) | 5.570 | 8.685 | 15.725 | 90.62 | 95.19 | 90.64 | -66531.621 kJ/mol | 1.19% | Download CIF |
| UMA | P-1 (2) | 5.650 | 8.771 | 16.188 | 87.70 | 85.45 | 89.93 | -589.768 eV | 1.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.597 | 8.643 | 15.627 | 90.17 | 95.13 | 90.41 | -593.246 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 5.531 | 8.748 | 15.769 | 90.72 | 95.28 | 90.60 | -66531.601 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.620 | 8.820 | 16.121 | 88.45 | 85.10 | 89.79 | -589.740 eV | 1.50% | 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.