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 | Fdd2 (43) | 17.643 | 24.883 | 3.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 17.608 | 24.997 | 3.557 | 90.00 | 90.00 | 90.00 | -1110.150 eV | 0.28% | Download CIF |
| MACE-OFF | Fdd2 (43) | 17.410 | 24.813 | 3.264 | 90.00 | 90.00 | 90.00 | -178592.236 kJ/mol | 1.80% | Download CIF |
| UMA Best | Fdd2 (43) | 17.525 | 24.809 | 3.575 | 90.00 | 90.00 | 90.00 | -1108.765 eV | 0.25% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 17.452 | 25.056 | 3.538 | 90.00 | 90.00 | 90.00 | -1110.117 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 17.382 | 24.788 | 3.276 | 90.00 | 90.00 | 90.00 | -178592.179 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 17.301 | 24.957 | 3.597 | 90.00 | 90.00 | 90.00 | -1108.754 eV | 0.38% | 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.