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) | 15.701 | 5.909 | 28.300 | 90.00 | 94.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.258 | 5.847 | 27.468 | 90.00 | 93.65 | 90.00 | -1736.308 eV | 1.24% | Download CIF |
| MACE-OFF | C2/c (15) | 15.659 | 5.687 | 26.845 | 90.00 | 95.15 | 90.00 | -182972.136 kJ/mol | 1.57% | Download CIF |
| UMA Best | C2/c (15) | 15.711 | 5.910 | 28.303 | 90.00 | 94.72 | 90.00 | -1726.139 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.157 | 5.792 | 27.716 | 90.00 | 94.24 | 90.00 | -1736.332 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.439 | 5.589 | 27.727 | 90.00 | 95.23 | 90.00 | -182972.225 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.504 | 5.755 | 28.066 | 90.00 | 95.53 | 90.00 | -1726.405 eV | 0.85% | 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.