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) | 8.109 | 12.057 | 8.671 | 90.00 | 104.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.521 | 11.677 | 8.351 | 90.00 | 104.73 | 90.00 | -523.936 eV | 2.40% | Download CIF |
| MACE-OFF | P21 (4) | 8.067 | 11.929 | 8.553 | 90.00 | 102.84 | 90.00 | -78303.347 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 8.119 | 12.070 | 8.679 | 90.00 | 104.19 | 90.00 | -518.285 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.508 | 11.656 | 8.374 | 90.00 | 104.65 | 90.00 | -523.930 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.082 | 11.588 | 8.754 | 90.00 | 101.73 | 90.00 | -78303.362 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 8.109 | 11.871 | 8.841 | 90.00 | 102.13 | 90.00 | -518.264 eV | 0.78% | 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.