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 | P21 (4) | 5.793 | 14.594 | 10.674 | 90.00 | 105.32 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.832 | 14.692 | 10.578 | 90.00 | 105.66 | 90.00 | -594.239 eV | 0.41% | Download CIF |
| MACE-OFF | P21 (4) | 5.760 | 14.165 | 10.640 | 90.00 | 105.23 | 90.00 | -62413.468 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 5.797 | 14.603 | 10.680 | 90.00 | 105.32 | 90.00 | -592.368 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.592 | 15.146 | 10.519 | 90.00 | 100.78 | 90.00 | -594.176 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.205 | 15.304 | 10.571 | 90.00 | 95.14 | 90.00 | -62413.456 kJ/mol | 3.61% | Download CIF |
| GAFF+UMA | P21 (4) | 5.475 | 15.126 | 10.609 | 90.00 | 91.31 | 90.00 | -592.249 eV | 2.92% | 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.