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 | P1 (1) | 11.750 | 15.054 | 16.692 | 80.34 | 75.06 | 88.98 | - | - | Download CIF |
| MACE | P1 (1) | 11.394 | 14.624 | 16.655 | 80.00 | 74.70 | 88.27 | -1800.052 eV | 1.15% | Download CIF |
| MACE-OFF | P1 (1) | 11.470 | 14.603 | 16.574 | 79.84 | 75.34 | 87.26 | -197264.849 kJ/mol | 1.25% | Download CIF |
| UMA Best | P1 (1) | 11.690 | 14.880 | 16.709 | 80.16 | 75.12 | 89.14 | -1794.103 eV | 0.33% | Download CIF |
| GAFF+MACE | P1 (1) | 11.687 | 14.217 | 16.785 | 80.57 | 73.18 | 88.10 | -1800.068 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 11.681 | 14.245 | 16.702 | 80.20 | 74.22 | 86.68 | -197264.819 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P1 (1) | 11.809 | 14.418 | 16.900 | 80.61 | 73.76 | 88.23 | -1793.925 eV | 1.21% | 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.