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) | 5.783 | 16.204 | 12.739 | 90.00 | 100.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.633 | 15.831 | 12.471 | 90.00 | 100.79 | 90.00 | -711.396 eV | 1.23% | Download CIF |
| MACE-OFF | P21 (4) | 5.591 | 15.754 | 12.521 | 90.00 | 98.70 | 90.00 | -94403.550 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 5.761 | 16.160 | 12.701 | 90.00 | 99.95 | 90.00 | -709.793 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 5.650 | 14.803 | 12.655 | 90.00 | 100.80 | 90.00 | -711.367 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.663 | 15.318 | 12.532 | 90.00 | 99.56 | 90.00 | -94403.355 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 5.751 | 15.363 | 12.749 | 90.00 | 100.22 | 90.00 | -709.479 eV | 0.99% | 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.