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) | 23.061 | 8.662 | 17.342 | 90.00 | 129.70 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.684 | 8.690 | 15.944 | 90.00 | 125.12 | 90.00 | -1751.265 eV | 2.10% | Download CIF |
| MACE-OFF Best | C2/c (15) | 22.767 | 8.494 | 17.247 | 90.00 | 129.93 | 90.00 | -261682.593 kJ/mol | 0.65% | Download CIF |
| UMA | C2/c (15) | 23.650 | 8.691 | 17.582 | 90.00 | 129.33 | 90.00 | -1747.246 eV | 0.75% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.736 | 8.689 | 15.931 | 90.00 | 125.24 | 90.00 | -1751.262 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.401 | 8.341 | 17.344 | 90.00 | 130.62 | 90.00 | -261682.665 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.017 | 8.574 | 17.722 | 90.00 | 129.99 | 90.00 | -1747.254 eV | 1.25% | 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.