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) | 4.585 | 14.953 | 24.595 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.367 | 15.262 | 25.331 | 90.00 | 92.40 | 90.00 | -1096.774 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 4.405 | 14.642 | 24.564 | 90.00 | 100.03 | 90.00 | -122460.218 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 4.587 | 14.960 | 24.609 | 90.00 | 98.28 | 90.00 | -1094.440 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.542 | 14.200 | 25.364 | 90.00 | 93.15 | 90.00 | -1096.567 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.479 | 13.548 | 25.585 | 90.00 | 96.99 | 90.00 | -122460.458 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.599 | 13.719 | 25.739 | 90.00 | 94.19 | 90.00 | -1094.096 eV | 2.58% | 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.