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) | 8.585 | 7.182 | 23.786 | 90.00 | 96.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.605 | 7.112 | 21.639 | 90.00 | 98.29 | 90.00 | -935.478 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.229 | 6.933 | 22.879 | 90.00 | 96.27 | 90.00 | -95768.813 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 8.433 | 7.176 | 23.537 | 90.00 | 96.20 | 90.00 | -929.939 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.330 | 6.895 | 23.372 | 90.00 | 97.53 | 90.00 | -934.911 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.243 | 6.848 | 22.936 | 90.00 | 95.63 | 90.00 | -95768.809 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.362 | 6.950 | 23.429 | 90.00 | 95.13 | 90.00 | -930.148 eV | 1.33% | 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.