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) | 7.491 | 10.800 | 15.100 | 90.00 | 98.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.585 | 9.798 | 15.298 | 90.00 | 99.76 | 90.00 | -841.354 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.367 | 10.820 | 14.576 | 90.00 | 96.11 | 90.00 | -99143.310 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.492 | 10.803 | 15.105 | 90.00 | 98.94 | 90.00 | -839.741 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.547 | 9.831 | 15.363 | 90.00 | 99.91 | 90.00 | -841.345 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.366 | 10.547 | 14.933 | 90.00 | 94.21 | 90.00 | -99143.192 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.442 | 10.534 | 15.198 | 90.00 | 95.73 | 90.00 | -839.672 eV | 0.93% | 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.