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) | 8.932 | 12.461 | 19.538 | 90.00 | 113.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.491 | 12.190 | 19.155 | 90.00 | 109.83 | 90.00 | -1327.428 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.725 | 12.222 | 19.046 | 90.00 | 114.86 | 90.00 | -125504.198 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 8.937 | 12.401 | 19.370 | 90.00 | 114.18 | 90.00 | -1321.320 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.482 | 12.216 | 19.046 | 90.00 | 109.80 | 90.00 | -1327.432 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.548 | 12.605 | 18.641 | 90.00 | 116.14 | 90.00 | -125504.171 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.728 | 12.858 | 19.143 | 90.00 | 115.86 | 90.00 | -1321.247 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.