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) | 6.538 | 10.264 | 10.285 | 90.00 | 104.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.913 | 10.030 | 9.886 | 90.00 | 99.56 | 90.00 | -421.425 eV | 3.06% | Download CIF |
| MACE-OFF | P21 (4) | 6.333 | 10.058 | 10.100 | 90.00 | 104.38 | 90.00 | -55909.160 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 6.542 | 10.274 | 10.291 | 90.00 | 104.33 | 90.00 | -418.663 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.877 | 10.028 | 9.925 | 90.00 | 99.52 | 90.00 | -421.425 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.281 | 10.310 | 9.847 | 90.00 | 104.03 | 90.00 | -55909.155 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 6.389 | 10.461 | 9.991 | 90.00 | 104.97 | 90.00 | -418.607 eV | 1.23% | 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.