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 | Fdd2 (43) | 18.050 | 35.092 | 16.864 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 17.884 | 34.612 | 16.080 | 90.00 | 90.00 | 90.00 | -7024.091 eV | 1.16% | Download CIF |
| MACE-OFF | Fdd2 (43) | 17.754 | 34.498 | 16.743 | 90.00 | 90.00 | 90.00 | -701246.701 kJ/mol | 0.68% | Download CIF |
| UMA Best | Fdd2 (43) | 18.001 | 34.898 | 16.844 | 90.00 | 90.00 | 90.00 | -6992.634 eV | 0.16% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 18.063 | 34.774 | 15.667 | 90.00 | 90.00 | 90.00 | -7024.479 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 17.630 | 34.554 | 16.559 | 90.00 | 90.00 | 90.00 | -701247.616 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 17.893 | 35.287 | 16.342 | 90.00 | 90.00 | 90.00 | -6992.258 eV | 0.75% | 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.