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) | 7.683 | 13.327 | 18.012 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.475 | 13.101 | 18.328 | 90.00 | 90.00 | 90.00 | -1226.501 eV | 1.03% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.654 | 13.213 | 17.953 | 90.00 | 90.00 | 90.00 | -148464.430 kJ/mol | 0.26% | Download CIF |
| UMA Best | Pna21 (33) | 7.684 | 13.332 | 18.022 | 90.00 | 90.00 | 90.00 | -1224.119 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.365 | 13.140 | 18.422 | 90.00 | 90.00 | 90.00 | -1226.517 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.619 | 13.074 | 18.046 | 90.00 | 90.00 | 90.00 | -148464.438 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.557 | 13.303 | 18.231 | 90.00 | 90.00 | 90.00 | -1224.086 eV | 0.50% | 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.