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 | P212121 (19) | 7.228 | 10.642 | 26.889 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.604 | 10.231 | 26.389 | 90.00 | 90.00 | 90.00 | -1346.867 eV | 2.39% | Download CIF |
| MACE-OFF | P212121 (19) | 7.080 | 10.151 | 26.873 | 90.00 | 90.00 | 90.00 | -152145.181 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 7.192 | 10.461 | 26.968 | 90.00 | 90.00 | 90.00 | -1338.433 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.751 | 10.328 | 26.360 | 90.00 | 90.00 | 90.00 | -1346.486 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.002 | 9.977 | 27.506 | 90.00 | 90.00 | 90.00 | -152145.156 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.103 | 10.186 | 27.658 | 90.00 | 90.00 | 90.00 | -1338.147 eV | 1.48% | 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.