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) | 7.524 | 8.428 | 12.886 | 73.24 | 76.53 | 65.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.609 | 8.160 | 13.061 | 71.96 | 77.41 | 65.77 | -491.417 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 7.405 | 8.261 | 12.743 | 74.11 | 77.24 | 64.59 | -57149.490 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 7.520 | 8.416 | 12.884 | 73.23 | 76.59 | 65.63 | -489.643 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.563 | 8.133 | 13.186 | 72.21 | 88.34 | 65.35 | -491.411 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.316 | 8.235 | 12.685 | 74.64 | 77.93 | 66.04 | -57149.482 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.293 | 8.489 | 12.706 | 74.12 | 76.32 | 70.50 | -489.512 eV | 1.42% | 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.