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) | 14.405 | 10.737 | 18.434 | 90.00 | 128.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.278 | 10.747 | 18.068 | 90.00 | 128.89 | 90.00 | -1464.871 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 14.039 | 10.542 | 17.485 | 90.00 | 125.98 | 90.00 | -165842.000 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 14.408 | 10.741 | 18.439 | 90.00 | 128.31 | 90.00 | -1458.481 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.108 | 10.513 | 16.814 | 90.00 | 121.44 | 90.00 | -1465.120 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.263 | 9.920 | 17.565 | 90.00 | 123.88 | 90.00 | -165842.003 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.402 | 10.231 | 17.819 | 90.00 | 121.03 | 90.00 | -1458.086 eV | 2.02% | 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.