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) | 7.918 | 16.296 | 10.826 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.470 | 15.998 | 10.871 | 90.00 | 90.00 | 90.00 | -902.287 eV | 1.32% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.695 | 16.119 | 10.712 | 90.00 | 90.00 | 90.00 | -114054.665 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pna21 (33) | 7.916 | 16.303 | 10.827 | 90.00 | 90.00 | 90.00 | -899.501 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.510 | 15.970 | 10.797 | 90.00 | 90.00 | 90.00 | -902.249 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.610 | 16.024 | 10.824 | 90.00 | 90.00 | 90.00 | -114054.675 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.530 | 16.134 | 10.975 | 90.00 | 90.00 | 90.00 | -899.527 eV | 1.21% | 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.