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) | 6.080 | 8.210 | 31.959 | 90.00 | 91.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.295 | 7.271 | 31.348 | 90.00 | 95.02 | 90.00 | -1077.202 eV | 3.18% | Download CIF |
| MACE-OFF | P21/c (14) | 5.904 | 8.119 | 31.253 | 90.00 | 90.79 | 90.00 | -108536.203 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 6.082 | 8.212 | 31.972 | 90.00 | 91.08 | 90.00 | -1075.192 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.082 | 8.467 | 30.478 | 90.00 | 91.69 | 90.00 | -1076.286 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.880 | 8.339 | 31.008 | 90.00 | 92.10 | 90.00 | -108535.996 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.040 | 8.351 | 31.493 | 90.00 | 90.88 | 90.00 | -1074.987 eV | 0.66% | 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.