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 (4) | 8.384 | 8.640 | 9.661 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.455 | 7.916 | 9.797 | 90.00 | 96.42 | 90.00 | -446.386 eV | 1.88% | Download CIF |
| MACE-OFF | P21 (4) | 8.212 | 7.840 | 9.558 | 90.00 | 98.25 | 90.00 | -47202.977 kJ/mol | 2.13% | Download CIF |
| UMA Best | P21 (4) | 8.347 | 8.515 | 9.665 | 90.00 | 97.51 | 90.00 | -444.473 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 8.517 | 7.782 | 9.918 | 90.00 | 97.26 | 90.00 | -445.790 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.422 | 7.639 | 9.773 | 90.00 | 97.81 | 90.00 | -47202.920 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21 (4) | 8.519 | 8.118 | 9.887 | 90.00 | 97.51 | 90.00 | -444.398 eV | 1.67% | 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.