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) | 6.421 | 8.215 | 10.798 | 100.79 | 99.81 | 94.00 | - | - | Download CIF |
| MACE | P-1 (2) | 6.378 | 8.223 | 10.610 | 96.78 | 94.14 | 93.62 | -391.232 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.371 | 8.156 | 10.717 | 101.12 | 99.39 | 94.12 | -48509.797 kJ/mol | 0.45% | Download CIF |
| UMA Best | P-1 (2) | 6.425 | 8.232 | 10.812 | 100.83 | 99.73 | 93.94 | -390.621 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.293 | 8.576 | 10.310 | 84.50 | 85.60 | 86.32 | -391.242 eV | 5.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.442 | 8.526 | 9.688 | 93.66 | 100.12 | 91.62 | -48509.807 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.106 | 9.032 | 10.413 | 86.12 | 83.89 | 83.65 | -390.583 eV | 6.86% | 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.