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) | 8.515 | 9.418 | 10.377 | 112.02 | 103.90 | 98.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.385 | 9.272 | 10.259 | 111.08 | 104.98 | 98.54 | -482.371 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 8.540 | 8.918 | 10.229 | 113.15 | 104.02 | 98.63 | -56949.614 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 8.516 | 9.421 | 10.383 | 112.05 | 103.91 | 98.81 | -480.963 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.811 | 9.014 | 10.663 | 109.62 | 107.30 | 94.04 | -482.491 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.809 | 9.548 | 10.296 | 113.75 | 100.61 | 97.81 | -56949.558 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.905 | 9.495 | 11.078 | 112.50 | 102.17 | 96.23 | -480.753 eV | 2.90% | 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.