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 | P21/c (14) | 10.284 | 10.011 | 15.434 | 90.00 | 102.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.083 | 6.428 | 12.400 | 90.00 | 92.88 | 90.00 | -523.435 eV | 10.42% | Download CIF |
| MACE-OFF | P21/c (14) | 10.124 | 9.369 | 15.304 | 90.00 | 100.53 | 90.00 | -61456.824 kJ/mol | 1.61% | Download CIF |
| UMA | P21/c (14) | 10.577 | 9.880 | 8.466 | 90.00 | 113.37 | 90.00 | -521.422 eV | 9.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.280 | 10.156 | 7.250 | 90.00 | 96.73 | 90.00 | -524.374 eV | 9.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.986 | 8.801 | 16.893 | 90.00 | 96.68 | 90.00 | -62034.965 kJ/mol | 4.58% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.170 | 9.889 | 15.401 | 90.00 | 102.39 | 90.00 | -519.334 eV | 0.45% | 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.