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 | P21 (4) | 11.636 | 10.271 | 11.782 | 90.00 | 105.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.996 | 9.712 | 11.622 | 90.00 | 102.48 | 90.00 | -856.727 eV | 2.29% | Download CIF |
| MACE-OFF | P21 (4) | 11.462 | 10.047 | 11.542 | 90.00 | 105.17 | 90.00 | -103770.050 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 11.636 | 10.276 | 11.778 | 90.00 | 105.11 | 90.00 | -852.880 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.758 | 9.790 | 11.583 | 90.00 | 102.07 | 90.00 | -856.840 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.301 | 10.051 | 11.453 | 90.00 | 105.10 | 90.00 | -103769.992 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 11.433 | 10.229 | 11.571 | 90.00 | 104.15 | 90.00 | -852.871 eV | 0.75% | 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.