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) | 15.609 | 6.877 | 15.170 | 90.00 | 113.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.925 | 7.227 | 14.812 | 90.00 | 113.47 | 90.00 | -1002.457 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 15.580 | 6.833 | 15.179 | 90.00 | 113.10 | 90.00 | -115899.340 kJ/mol | 0.15% | Download CIF |
| UMA Best | P21/c (14) | 15.616 | 6.879 | 15.178 | 90.00 | 113.05 | 90.00 | -997.873 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.729 | 7.428 | 14.456 | 90.00 | 113.42 | 90.00 | -1002.475 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.914 | 7.343 | 13.960 | 90.00 | 112.25 | 90.00 | -115899.441 kJ/mol | 3.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.181 | 7.709 | 13.703 | 90.00 | 112.43 | 90.00 | -997.683 eV | 4.14% | 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.