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) | 14.072 | 14.205 | 6.236 | 90.00 | 95.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.923 | 13.534 | 6.210 | 90.00 | 95.88 | 90.00 | -830.686 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 13.387 | 13.184 | 6.201 | 90.00 | 97.60 | 90.00 | -94539.940 kJ/mol | 2.30% | Download CIF |
| UMA | P21/c (14) | 14.150 | 14.211 | 6.247 | 90.00 | 95.20 | 90.00 | -825.677 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.954 | 13.578 | 6.184 | 90.00 | 96.22 | 90.00 | -830.646 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.983 | 13.882 | 6.066 | 90.00 | 94.87 | 90.00 | -95398.525 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.099 | 14.220 | 6.230 | 90.00 | 95.45 | 90.00 | -825.634 eV | 0.07% | 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.