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) | 24.120 | 9.011 | 10.870 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 23.135 | 8.624 | 10.586 | 90.00 | 90.00 | 90.00 | -1592.610 eV | 1.83% | Download CIF |
| MACE-OFF | Pna21 (33) | 23.312 | 8.827 | 10.596 | 90.00 | 90.00 | 90.00 | -184118.141 kJ/mol | 1.32% | Download CIF |
| UMA Best | Pna21 (33) | 23.979 | 8.957 | 10.762 | 90.00 | 90.00 | 90.00 | -1582.689 eV | 0.36% | Download CIF |
| GAFF+MACE | Pna21 (33) | 23.104 | 8.625 | 10.486 | 90.00 | 90.00 | 90.00 | -1592.615 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 23.710 | 8.805 | 10.520 | 90.00 | 90.00 | 90.00 | -184118.051 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pna21 (33) | 24.002 | 8.929 | 10.646 | 90.00 | 90.00 | 90.00 | -1582.584 eV | 0.58% | 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.