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) | 8.631 | 20.465 | 8.375 | 90.00 | 94.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.953 | 20.261 | 7.835 | 90.00 | 90.17 | 90.00 | -989.137 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.560 | 20.285 | 8.187 | 90.00 | 94.24 | 90.00 | -110252.001 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.636 | 20.495 | 8.381 | 90.00 | 94.76 | 90.00 | -984.375 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.299 | 19.849 | 7.710 | 90.00 | 95.41 | 90.00 | -989.080 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.222 | 20.167 | 7.667 | 90.00 | 90.85 | 90.00 | -110251.787 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.555 | 19.766 | 7.891 | 90.00 | 94.41 | 90.00 | -983.633 eV | 3.35% | 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.