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 | P-1 (2) | 6.343 | 8.649 | 10.577 | 99.17 | 91.18 | 105.11 | - | - | Download CIF |
| MACE | P-1 (2) | 6.190 | 8.564 | 10.570 | 78.25 | 88.22 | 76.23 | -370.767 eV | 5.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.332 | 8.487 | 10.334 | 98.16 | 92.55 | 105.00 | -55307.060 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 6.370 | 8.660 | 10.628 | 99.08 | 91.05 | 105.33 | -368.911 eV | 0.21% | Download CIF |
| GAFF+MACE | P1 (1) | 6.181 | 8.627 | 10.719 | 78.86 | 87.59 | 75.34 | -370.732 eV | 5.66% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.300 | 8.341 | 10.835 | 96.93 | 92.28 | 108.41 | -55306.660 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P1 (1) | 6.370 | 8.601 | 10.857 | 98.19 | 90.10 | 105.79 | -368.839 eV | 0.86% | 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.