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) | 13.232 | 5.630 | 21.551 | 90.00 | 101.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.192 | 5.611 | 21.478 | 90.00 | 100.81 | 90.00 | -1039.582 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 12.955 | 5.521 | 20.657 | 90.00 | 102.68 | 90.00 | -104206.015 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 13.237 | 5.632 | 21.556 | 90.00 | 101.23 | 90.00 | -1035.715 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.388 | 5.453 | 21.559 | 90.00 | 102.27 | 90.00 | -1039.384 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.982 | 5.541 | 20.917 | 90.00 | 105.13 | 90.00 | -104205.867 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.405 | 5.562 | 21.639 | 90.00 | 102.89 | 90.00 | -1035.458 eV | 0.65% | 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.