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) | 13.173 | 10.987 | 16.689 | 90.00 | 91.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.862 | 11.280 | 16.081 | 90.00 | 93.08 | 90.00 | -1502.040 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 12.923 | 11.367 | 16.394 | 90.00 | 90.87 | 90.00 | -281596.231 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 13.398 | 11.268 | 16.918 | 90.00 | 91.27 | 90.00 | -1493.193 eV | 0.95% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.977 | 11.205 | 16.013 | 90.00 | 94.97 | 90.00 | -1501.299 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.938 | 11.554 | 16.306 | 90.00 | 93.12 | 90.00 | -281595.981 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.520 | 11.759 | 16.762 | 90.00 | 96.46 | 90.00 | -1492.818 eV | 2.17% | 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.