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) | 8.161 | 9.479 | 22.072 | 90.00 | 95.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.753 | 10.082 | 21.172 | 90.00 | 96.81 | 90.00 | -1118.085 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.824 | 9.325 | 21.560 | 90.00 | 93.39 | 90.00 | -134701.922 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 8.136 | 9.472 | 21.902 | 90.00 | 94.74 | 90.00 | -1115.019 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.813 | 10.044 | 21.060 | 90.00 | 98.71 | 90.00 | -1118.081 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.943 | 9.236 | 21.562 | 90.00 | 97.72 | 90.00 | -134701.809 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.240 | 9.375 | 21.943 | 90.00 | 99.21 | 90.00 | -1114.835 eV | 0.82% | 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.