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/c (14) | 7.112 | 22.490 | 12.960 | 90.00 | 115.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.106 | 21.677 | 12.292 | 90.00 | 105.56 | 90.00 | -1288.951 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.064 | 22.071 | 12.785 | 90.00 | 116.19 | 90.00 | -152738.056 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 7.114 | 22.504 | 12.964 | 90.00 | 115.03 | 90.00 | -1283.292 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.091 | 21.624 | 12.010 | 90.00 | 100.76 | 90.00 | -1289.024 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.851 | 22.154 | 12.018 | 90.00 | 98.34 | 90.00 | -152737.740 kJ/mol | 3.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.164 | 22.578 | 12.347 | 90.00 | 98.27 | 90.00 | -1283.113 eV | 2.53% | 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.