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) | 5.768 | 12.300 | 21.531 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.401 | 13.315 | 19.511 | 90.00 | 90.00 | 90.00 | -1017.791 eV | 4.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.544 | 12.346 | 21.341 | 90.00 | 90.00 | 90.00 | -160359.461 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 5.777 | 12.376 | 21.585 | 90.00 | 90.00 | 90.00 | -1012.779 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.506 | 13.071 | 20.074 | 90.00 | 90.00 | 90.00 | -1017.478 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.472 | 12.371 | 21.268 | 90.00 | 90.00 | 90.00 | -160359.429 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.747 | 12.367 | 21.663 | 90.00 | 90.00 | 90.00 | -1012.788 eV | 0.25% | 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.