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) | 5.296 | 9.201 | 16.692 | 90.00 | 108.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.472 | 8.934 | 14.999 | 90.00 | 110.06 | 90.00 | -487.135 eV | 2.90% | Download CIF |
| MACE-OFF | P21/c (14) | 5.358 | 9.169 | 15.641 | 90.00 | 108.69 | 90.00 | -75463.862 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 5.420 | 9.366 | 16.854 | 90.00 | 108.13 | 90.00 | -485.272 eV | 0.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.497 | 9.212 | 13.890 | 90.00 | 95.23 | 90.00 | -487.010 eV | 4.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.116 | 9.761 | 14.593 | 90.00 | 94.96 | 90.00 | -75463.786 kJ/mol | 4.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.636 | 9.982 | 14.912 | 90.00 | 92.83 | 90.00 | -484.839 eV | 5.68% | 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.