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 | P212121 (19) | 8.943 | 10.481 | 40.270 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.585 | 10.508 | 38.707 | 90.00 | 90.00 | 90.00 | -2324.446 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 8.622 | 10.201 | 39.287 | 90.00 | 90.00 | 90.00 | -266155.260 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 8.780 | 10.484 | 39.942 | 90.00 | 90.00 | 90.00 | -2313.111 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.027 | 10.493 | 36.572 | 90.00 | 90.00 | 90.00 | -2322.968 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.770 | 10.077 | 38.226 | 90.00 | 90.00 | 90.00 | -266155.165 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.875 | 10.408 | 39.751 | 90.00 | 90.00 | 90.00 | -2312.315 eV | 0.46% | 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.