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) | 3.736 | 7.007 | 12.588 | 90.00 | 94.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.713 | 6.898 | 12.454 | 90.00 | 95.25 | 90.00 | -216.616 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 3.742 | 6.995 | 12.719 | 90.00 | 95.09 | 90.00 | -29958.517 kJ/mol | 0.25% | Download CIF |
| UMA Best | P21 (4) | 3.734 | 7.005 | 12.593 | 90.00 | 94.89 | 90.00 | -215.837 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 3.744 | 6.888 | 12.318 | 90.00 | 97.90 | 90.00 | -216.618 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.759 | 7.021 | 12.711 | 90.00 | 97.31 | 90.00 | -29958.511 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21 (4) | 3.751 | 7.066 | 12.491 | 90.00 | 98.15 | 90.00 | -215.831 eV | 0.64% | 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.