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 | P21/c (14) | 6.449 | 9.739 | 20.512 | 90.00 | 93.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.300 | 8.612 | 20.261 | 90.00 | 91.75 | 90.00 | -867.336 eV | 4.48% | Download CIF |
| MACE-OFF | P21/c (14) | 6.526 | 9.285 | 20.389 | 90.00 | 92.59 | 90.00 | -99555.538 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 6.487 | 9.774 | 20.525 | 90.00 | 93.21 | 90.00 | -865.550 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.293 | 10.495 | 18.837 | 90.00 | 93.95 | 90.00 | -866.719 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.362 | 10.750 | 18.289 | 90.00 | 93.72 | 90.00 | -99555.319 kJ/mol | 3.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.382 | 10.875 | 18.787 | 90.00 | 93.59 | 90.00 | -865.345 eV | 3.54% | 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.