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 | C2/c (15) | 14.585 | 11.835 | 22.747 | 90.00 | 97.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.045 | 11.613 | 22.445 | 90.00 | 98.76 | 90.00 | -2676.175 eV | 1.17% | Download CIF |
| MACE-OFF | C2/c (15) | 14.404 | 11.727 | 22.272 | 90.00 | 99.02 | 90.00 | -275300.209 kJ/mol | 0.84% | Download CIF |
| UMA Best | C2/c (15) | 14.590 | 11.838 | 22.752 | 90.00 | 97.60 | 90.00 | -2669.246 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.408 | 9.546 | 23.182 | 84.61 | 83.94 | 76.52 | -1337.921 eV | 12.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.184 | 9.199 | 22.958 | 83.60 | 82.93 | 79.78 | -137649.825 kJ/mol | 12.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.302 | 9.309 | 23.353 | 83.66 | 84.26 | 79.20 | -1334.319 eV | 12.86% | 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.