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) | 8.136 | 8.542 | 10.627 | 84.96 | 73.67 | 69.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.864 | 8.356 | 10.676 | 84.15 | 74.39 | 68.83 | -427.294 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 8.005 | 8.328 | 10.519 | 85.58 | 73.33 | 68.04 | -54964.981 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.116 | 8.508 | 10.601 | 84.91 | 73.64 | 69.30 | -425.596 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.871 | 8.157 | 10.893 | 80.23 | 73.60 | 68.19 | -427.304 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.013 | 8.377 | 10.621 | 81.15 | 70.54 | 66.64 | -54964.979 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.129 | 8.674 | 10.668 | 79.04 | 69.83 | 66.82 | -425.517 eV | 1.47% | 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.