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) | 7.499 | 12.474 | 12.489 | 109.53 | 103.64 | 99.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.210 | 11.950 | 12.323 | 108.41 | 99.83 | 104.15 | -689.750 eV | 2.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.290 | 12.222 | 12.292 | 109.22 | 104.96 | 99.88 | -67776.866 kJ/mol | 1.28% | Download CIF |
| UMA | P-1 (2) | 7.452 | 12.327 | 12.368 | 109.51 | 99.42 | 103.60 | -686.820 eV | 1.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.129 | 12.068 | 12.302 | 106.25 | 101.56 | 104.09 | -689.730 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.298 | 11.836 | 12.391 | 107.91 | 103.58 | 99.98 | -67776.820 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.563 | 12.008 | 12.438 | 109.34 | 101.73 | 100.51 | -686.677 eV | 1.15% | 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.