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 | P-1 (2) | 7.943 | 9.590 | 17.677 | 91.13 | 98.58 | 106.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.279 | 9.509 | 17.891 | 92.97 | 98.22 | 108.86 | -852.792 eV | 2.17% | Download CIF |
| MACE-OFF | P-1 (2) | 7.673 | 9.518 | 16.957 | 91.13 | 97.47 | 108.03 | -88480.917 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 7.850 | 9.548 | 17.486 | 91.19 | 97.72 | 107.52 | -848.202 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.842 | 9.408 | 17.457 | 94.34 | 97.16 | 107.90 | -852.618 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.777 | 9.453 | 17.046 | 93.43 | 96.99 | 108.37 | -88480.756 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.939 | 9.497 | 17.420 | 92.86 | 96.44 | 107.05 | -848.024 eV | 0.84% | 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.