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) | 15.367 | 6.335 | 15.100 | 90.00 | 114.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.380 | 6.426 | 14.551 | 90.00 | 115.74 | 90.00 | -905.644 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 14.705 | 6.358 | 14.718 | 90.00 | 113.72 | 90.00 | -97368.018 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 15.367 | 6.335 | 15.100 | 90.00 | 114.62 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.223 | 6.585 | 14.053 | 90.00 | 111.58 | 90.00 | -905.475 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.586 | 6.574 | 14.247 | 90.00 | 110.95 | 90.00 | -97367.863 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.367 | 6.335 | 15.100 | 90.00 | 114.62 | 90.00 | - | 0.00% | 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.