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) | 11.677 | 8.790 | 8.036 | 90.00 | 100.18 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.930 | 9.194 | 7.172 | 90.00 | 99.22 | 90.00 | -533.106 eV | 3.71% | Download CIF |
| MACE-OFF | C2/c (15) | 11.890 | 8.450 | 8.618 | 90.00 | 105.66 | 90.00 | -70252.516 kJ/mol | 2.66% | Download CIF |
| UMA Best | C2/c (15) | 11.711 | 8.878 | 8.006 | 90.00 | 100.39 | 90.00 | -532.322 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.739 | 9.365 | 6.937 | 90.00 | 91.07 | 90.00 | -533.279 eV | 5.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.045 | 8.304 | 8.455 | 90.00 | 103.02 | 90.00 | -70252.453 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.805 | 9.053 | 7.856 | 90.00 | 97.74 | 90.00 | -532.306 eV | 1.28% | 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.