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) | 8.680 | 6.452 | 26.156 | 90.00 | 102.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.520 | 6.292 | 26.296 | 90.00 | 101.00 | 90.00 | -962.843 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 8.421 | 6.468 | 25.416 | 90.00 | 99.94 | 90.00 | -131892.609 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 8.680 | 6.452 | 26.164 | 90.00 | 102.18 | 90.00 | -959.910 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.214 | 6.363 | 27.067 | 90.00 | 100.83 | 90.00 | -962.834 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.323 | 6.526 | 25.428 | 90.00 | 99.71 | 90.00 | -131892.603 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.481 | 6.545 | 27.021 | 90.00 | 101.77 | 90.00 | -959.802 eV | 1.22% | 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.