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 | C2/c (15) | 27.890 | 6.327 | 22.040 | 90.00 | 114.65 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.649 | 6.217 | 20.634 | 90.00 | 112.62 | 90.00 | -2376.188 eV | 2.28% | Download CIF |
| MACE-OFF | C2/c (15) | 26.735 | 6.139 | 21.298 | 90.00 | 113.71 | 90.00 | -258378.565 kJ/mol | 1.83% | Download CIF |
| UMA Best | C2/c (15) | 27.884 | 6.325 | 22.036 | 90.00 | 114.66 | 90.00 | -2363.789 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.671 | 6.205 | 20.618 | 90.00 | 112.65 | 90.00 | -2376.180 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.787 | 6.129 | 21.270 | 90.00 | 113.57 | 90.00 | -258378.557 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.610 | 6.247 | 21.882 | 90.00 | 114.60 | 90.00 | -2363.527 eV | 0.50% | 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.