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) | 16.712 | 7.630 | 22.561 | 90.00 | 97.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.399 | 7.556 | 22.347 | 90.00 | 96.76 | 90.00 | -1831.576 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 16.126 | 7.595 | 22.043 | 90.00 | 98.15 | 90.00 | -205250.122 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 16.675 | 7.610 | 22.632 | 90.00 | 97.29 | 90.00 | -1822.212 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.024 | 7.656 | 22.070 | 90.00 | 98.36 | 90.00 | -1831.715 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.046 | 7.623 | 21.920 | 90.00 | 98.59 | 90.00 | -205250.134 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.257 | 7.684 | 22.290 | 90.00 | 98.58 | 90.00 | -1822.181 eV | 0.89% | 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.