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 | P-1 (2) | 9.938 | 10.088 | 15.387 | 95.61 | 98.13 | 104.30 | - | - | Download CIF |
| MACE | P-1 (2) | 10.451 | 10.983 | 14.719 | 89.04 | 81.92 | 64.12 | -988.054 eV | 8.89% | Download CIF |
| MACE-OFF | P-1 (2) | 9.749 | 9.879 | 15.224 | 99.27 | 95.02 | 106.39 | -101805.204 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 9.950 | 10.091 | 15.413 | 95.59 | 98.19 | 104.27 | -984.445 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.436 | 10.832 | 14.719 | 85.90 | 81.76 | 63.20 | -988.040 eV | 9.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.099 | 10.268 | 15.081 | 81.51 | 88.16 | 66.23 | -101804.830 kJ/mol | 6.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.312 | 10.460 | 15.442 | 89.89 | 82.74 | 68.43 | -984.195 eV | 6.58% | 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.