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) | 7.038 | 7.556 | 7.718 | 75.50 | 64.90 | 83.11 | - | - | Download CIF |
| MACE | P-1 (2) | 7.235 | 7.723 | 7.727 | 74.96 | 83.90 | 63.62 | -253.034 eV | 4.47% | Download CIF |
| MACE-OFF | P-1 (2) | 6.993 | 7.486 | 7.639 | 74.87 | 65.27 | 82.90 | -32103.945 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 7.061 | 7.579 | 7.754 | 75.40 | 64.82 | 83.03 | -252.590 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.420 | 7.626 | 7.784 | 73.92 | 80.20 | 63.09 | -253.004 eV | 4.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.157 | 7.528 | 7.557 | 73.68 | 64.06 | 78.18 | -32103.889 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.253 | 7.629 | 7.744 | 72.88 | 63.06 | 76.77 | -252.564 eV | 1.72% | 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.