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) | 11.566 | 4.748 | 12.888 | 90.00 | 116.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.070 | 4.796 | 12.365 | 90.00 | 113.12 | 90.00 | -436.439 eV | 1.88% | Download CIF |
| MACE-OFF | P21 (4) | 11.499 | 4.661 | 12.447 | 90.00 | 115.64 | 90.00 | -53881.750 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 11.553 | 4.725 | 12.847 | 90.00 | 116.22 | 90.00 | -435.595 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 11.066 | 4.797 | 12.367 | 90.00 | 113.13 | 90.00 | -436.439 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.494 | 4.660 | 12.421 | 90.00 | 115.72 | 90.00 | -53881.748 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 11.553 | 4.703 | 12.800 | 90.00 | 116.10 | 90.00 | -435.582 eV | 0.34% | 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.