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) | 6.473 | 15.344 | 8.782 | 90.00 | 106.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.423 | 15.185 | 8.476 | 90.00 | 106.98 | 90.00 | -565.080 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 6.389 | 15.341 | 8.594 | 90.00 | 106.04 | 90.00 | -58339.480 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 6.478 | 15.360 | 8.787 | 90.00 | 106.28 | 90.00 | -563.267 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.384 | 15.375 | 8.509 | 90.00 | 107.34 | 90.00 | -564.872 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.382 | 15.540 | 8.552 | 90.00 | 106.58 | 90.00 | -58339.469 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 6.469 | 15.621 | 8.736 | 90.00 | 107.00 | 90.00 | -563.208 eV | 0.47% | 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.