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) | 10.453 | 14.377 | 9.467 | 90.00 | 114.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.913 | 13.109 | 9.125 | 90.00 | 110.70 | 90.00 | -861.378 eV | 3.27% | Download CIF |
| MACE-OFF | P21/c (14) | 9.726 | 13.053 | 8.748 | 90.00 | 109.43 | 90.00 | -110809.037 kJ/mol | 4.42% | Download CIF |
| UMA | P21/c (14) | 10.495 | 14.517 | 9.481 | 90.00 | 113.90 | 90.00 | -854.546 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.935 | 13.554 | 9.103 | 90.00 | 109.70 | 90.00 | -861.048 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.625 | 14.179 | 9.319 | 90.00 | 115.26 | 90.00 | -111796.644 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.456 | 14.495 | 9.497 | 90.00 | 114.24 | 90.00 | -854.319 eV | 0.21% | 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.