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) | 10.646 | 20.418 | 14.528 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.556 | 20.114 | 14.521 | 90.00 | 90.00 | 90.00 | -2144.447 eV | 0.40% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.474 | 20.203 | 14.193 | 90.00 | 90.00 | 90.00 | -273482.657 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pna21 (33) | 10.649 | 20.422 | 14.530 | 90.00 | 90.00 | 90.00 | -2138.543 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.426 | 20.233 | 14.535 | 90.00 | 90.00 | 90.00 | -2144.497 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.341 | 20.453 | 14.132 | 90.00 | 90.00 | 90.00 | -273482.608 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.523 | 20.669 | 14.593 | 90.00 | 90.00 | 90.00 | -2138.286 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.