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) | 9.265 | 12.191 | 13.460 | 90.00 | 110.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.752 | 12.405 | 12.588 | 90.00 | 105.04 | 90.00 | -984.337 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.109 | 11.718 | 13.176 | 90.00 | 112.09 | 90.00 | -119380.327 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.252 | 12.166 | 13.437 | 90.00 | 110.18 | 90.00 | -981.789 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.743 | 12.422 | 12.583 | 90.00 | 105.09 | 90.00 | -984.336 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.000 | 11.883 | 13.138 | 90.00 | 111.91 | 90.00 | -119380.270 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.088 | 12.271 | 13.451 | 90.00 | 110.16 | 90.00 | -981.741 eV | 0.44% | 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.