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) | 10.956 | 17.785 | 13.362 | 90.00 | 125.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.840 | 18.635 | 12.640 | 90.00 | 125.20 | 90.00 | -1517.902 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.892 | 17.310 | 12.915 | 90.00 | 126.26 | 90.00 | -140491.932 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 10.959 | 17.787 | 13.365 | 90.00 | 125.71 | 90.00 | -1510.805 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.827 | 18.187 | 12.788 | 90.00 | 125.17 | 90.00 | -1517.487 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.820 | 17.590 | 12.830 | 90.00 | 125.35 | 90.00 | -140491.824 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.081 | 17.927 | 13.032 | 90.00 | 125.85 | 90.00 | -1510.687 eV | 0.75% | 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.