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 | P21/c (14) | 10.209 | 15.651 | 7.892 | 90.00 | 104.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.986 | 15.052 | 7.241 | 90.00 | 100.92 | 90.00 | -787.468 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 9.886 | 15.368 | 7.492 | 90.00 | 103.34 | 90.00 | -97581.794 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 10.185 | 15.506 | 7.665 | 90.00 | 104.04 | 90.00 | -785.073 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.881 | 15.149 | 7.257 | 90.00 | 100.38 | 90.00 | -787.453 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.756 | 15.518 | 7.489 | 90.00 | 102.58 | 90.00 | -97581.755 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.973 | 15.819 | 7.607 | 90.00 | 102.87 | 90.00 | -784.994 eV | 1.35% | 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.