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) | 14.444 | 8.684 | 14.003 | 90.00 | 111.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.382 | 8.344 | 13.606 | 90.00 | 111.70 | 90.00 | -1113.794 eV | 1.24% | Download CIF |
| MACE-OFF | C2/c (15) | 13.772 | 8.432 | 13.743 | 90.00 | 109.83 | 90.00 | -124339.858 kJ/mol | 1.70% | Download CIF |
| UMA Best | C2/c (15) | 14.002 | 8.651 | 13.742 | 90.00 | 110.74 | 90.00 | -1108.178 eV | 0.93% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.517 | 8.313 | 13.614 | 90.00 | 122.63 | 90.00 | -1114.414 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.195 | 8.363 | 13.582 | 90.00 | 115.29 | 90.00 | -124339.992 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.311 | 8.539 | 13.691 | 90.00 | 113.51 | 90.00 | -1108.192 eV | 1.01% | 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.