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 (4) | 6.157 | 9.551 | 7.486 | 90.00 | 110.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.115 | 9.302 | 7.247 | 90.00 | 107.66 | 90.00 | -285.298 eV | 1.38% | Download CIF |
| MACE-OFF | P21 (4) | 5.994 | 9.416 | 7.209 | 90.00 | 109.50 | 90.00 | -40370.541 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 6.138 | 9.509 | 7.474 | 90.00 | 110.96 | 90.00 | -284.300 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 6.079 | 9.240 | 7.196 | 90.00 | 105.82 | 90.00 | -285.307 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.898 | 9.537 | 7.126 | 90.00 | 109.87 | 90.00 | -40370.517 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21 (4) | 6.020 | 9.725 | 7.409 | 90.00 | 110.83 | 90.00 | -284.171 eV | 0.85% | 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.