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) | 9.712 | 27.090 | 7.598 | 90.00 | 103.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.591 | 26.642 | 7.470 | 90.00 | 103.15 | 90.00 | -1269.439 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 9.597 | 26.360 | 7.366 | 90.00 | 102.48 | 90.00 | -141341.778 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.697 | 27.025 | 7.575 | 90.00 | 103.43 | 90.00 | -1264.763 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.747 | 25.786 | 7.546 | 90.00 | 104.02 | 90.00 | -1269.725 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.560 | 26.905 | 7.211 | 90.00 | 102.13 | 90.00 | -141341.780 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.662 | 27.472 | 7.389 | 90.00 | 104.51 | 90.00 | -1264.573 eV | 0.88% | 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.