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) | 6.136 | 5.103 | 25.458 | 90.00 | 95.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.034 | 4.965 | 25.596 | 90.00 | 97.43 | 90.00 | -531.739 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 6.126 | 5.152 | 24.875 | 90.00 | 95.54 | 90.00 | -72397.884 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 6.144 | 5.122 | 25.494 | 90.00 | 95.84 | 90.00 | -529.642 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.009 | 4.917 | 25.819 | 90.00 | 97.26 | 90.00 | -531.745 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.056 | 5.284 | 24.232 | 90.00 | 95.21 | 90.00 | -72397.800 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.106 | 5.288 | 24.696 | 90.00 | 95.93 | 90.00 | -529.499 eV | 1.18% | 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.