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) | 8.018 | 10.511 | 14.405 | 75.44 | 80.81 | 73.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.974 | 10.898 | 13.493 | 71.91 | 80.71 | 70.95 | -762.496 eV | 2.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.927 | 10.668 | 13.497 | 75.84 | 82.55 | 71.47 | -86028.680 kJ/mol | 1.87% | Download CIF |
| UMA Best | P-1 (2) | 7.980 | 10.501 | 14.352 | 75.73 | 80.88 | 73.46 | -759.030 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.119 | 11.027 | 13.334 | 70.24 | 80.60 | 71.51 | -762.434 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.152 | 10.588 | 13.422 | 75.25 | 83.26 | 72.98 | -86028.616 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.321 | 10.689 | 13.743 | 74.38 | 82.39 | 73.17 | -758.834 eV | 1.95% | 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.