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) | 9.756 | 10.608 | 11.716 | 110.12 | 98.75 | 92.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.464 | 10.590 | 11.765 | 111.11 | 99.32 | 93.73 | -769.032 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 9.421 | 10.432 | 11.427 | 109.15 | 98.44 | 90.21 | -100213.605 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 9.731 | 10.586 | 11.664 | 110.22 | 98.61 | 92.23 | -766.616 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.524 | 10.509 | 11.644 | 109.94 | 99.24 | 95.76 | -769.001 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.575 | 10.410 | 11.270 | 108.36 | 99.72 | 93.20 | -100213.515 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.728 | 10.512 | 11.470 | 108.63 | 99.61 | 93.48 | -766.520 eV | 0.89% | 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.