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) | 6.068 | 18.380 | 8.534 | 90.00 | 121.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.153 | 16.538 | 8.678 | 90.00 | 120.23 | 90.00 | -507.121 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 5.604 | 17.669 | 8.474 | 90.00 | 115.09 | 90.00 | -84069.072 kJ/mol | 2.59% | Download CIF |
| UMA Best | P21/c (14) | 6.074 | 18.381 | 8.530 | 90.00 | 120.91 | 90.00 | -504.713 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.118 | 16.272 | 8.806 | 90.00 | 119.31 | 90.00 | -507.141 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.986 | 19.244 | 7.517 | 90.00 | 118.39 | 90.00 | -84068.833 kJ/mol | 3.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.039 | 19.138 | 7.972 | 90.00 | 119.59 | 90.00 | -504.662 eV | 2.00% | 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.