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) | 7.002 | 6.637 | 19.154 | 90.00 | 95.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.865 | 6.600 | 18.949 | 90.00 | 94.42 | 90.00 | -583.302 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 6.867 | 6.615 | 18.501 | 90.00 | 95.45 | 90.00 | -59549.954 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 7.009 | 6.642 | 19.168 | 90.00 | 95.44 | 90.00 | -580.534 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.749 | 6.694 | 18.566 | 90.00 | 93.60 | 90.00 | -583.291 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.716 | 6.688 | 18.515 | 90.00 | 93.59 | 90.00 | -59549.937 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 6.836 | 6.830 | 18.706 | 90.00 | 93.26 | 90.00 | -580.504 eV | 1.47% | 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.