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 | C2/c (15) | 26.462 | 9.566 | 16.159 | 90.00 | 115.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.720 | 9.148 | 15.697 | 90.00 | 118.05 | 90.00 | -2479.275 eV | 1.63% | Download CIF |
| MACE-OFF | C2/c (15) | 26.044 | 9.472 | 15.932 | 90.00 | 117.25 | 90.00 | -298905.116 kJ/mol | 0.86% | Download CIF |
| UMA Best | C2/c (15) | 26.322 | 9.527 | 16.088 | 90.00 | 115.60 | 90.00 | -2468.886 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.608 | 9.177 | 15.682 | 90.00 | 118.22 | 90.00 | -2479.298 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.008 | 9.425 | 15.889 | 90.00 | 116.95 | 90.00 | -298905.178 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.808 | 9.517 | 16.521 | 90.00 | 116.03 | 90.00 | -2468.763 eV | 0.95% | 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.