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) | 7.225 | 19.612 | 13.775 | 90.00 | 100.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.369 | 18.739 | 13.773 | 90.00 | 101.09 | 90.00 | -1181.659 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.749 | 16.799 | 13.927 | 90.00 | 116.43 | 90.00 | -160369.192 kJ/mol | 5.22% | Download CIF |
| UMA Best | P21/c (14) | 7.235 | 19.641 | 13.766 | 90.00 | 100.84 | 90.00 | -1179.152 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.136 | 19.218 | 13.808 | 90.00 | 102.12 | 90.00 | -1181.300 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.165 | 18.914 | 13.202 | 90.00 | 99.95 | 90.00 | -161376.448 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.202 | 19.646 | 13.844 | 90.00 | 99.19 | 90.00 | -1178.914 eV | 0.33% | 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.