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) | 7.076 | 8.662 | 16.717 | 101.66 | 92.62 | 105.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.182 | 8.486 | 16.373 | 101.04 | 93.25 | 106.19 | -625.620 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.022 | 8.504 | 16.465 | 101.28 | 93.39 | 104.94 | -79659.162 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 7.074 | 8.664 | 16.707 | 101.68 | 92.61 | 105.08 | -623.229 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.229 | 8.493 | 16.367 | 100.62 | 94.85 | 106.55 | -625.629 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.083 | 8.430 | 16.409 | 100.24 | 96.42 | 104.30 | -79659.196 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.061 | 8.707 | 16.573 | 101.72 | 94.09 | 103.80 | -623.207 eV | 0.53% | 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.