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 | Pna21 (33) | 25.893 | 12.995 | 6.555 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.924 | 12.799 | 6.373 | 90.00 | 90.00 | 90.00 | -1488.451 eV | 0.73% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.446 | 12.756 | 6.410 | 90.00 | 90.00 | 90.00 | -152439.834 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pna21 (33) | 25.901 | 12.997 | 6.556 | 90.00 | 90.00 | 90.00 | -1481.121 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 25.924 | 12.864 | 6.335 | 90.00 | 90.00 | 90.00 | -1488.455 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 25.286 | 12.819 | 6.398 | 90.00 | 90.00 | 90.00 | -152439.818 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pna21 (33) | 25.682 | 13.056 | 6.525 | 90.00 | 90.00 | 90.00 | -1481.034 eV | 0.29% | 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.