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) | 10.904 | 10.421 | 20.716 | 90.00 | 99.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.860 | 10.372 | 20.634 | 90.00 | 99.85 | 90.00 | -1598.305 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 10.711 | 10.184 | 20.152 | 90.00 | 100.14 | 90.00 | -172721.174 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 10.905 | 10.421 | 20.722 | 90.00 | 99.95 | 90.00 | -1596.086 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.738 | 10.155 | 20.787 | 90.00 | 99.54 | 90.00 | -1598.366 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.949 | 10.014 | 20.851 | 90.00 | 104.38 | 90.00 | -172720.324 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.123 | 10.253 | 21.299 | 90.00 | 104.99 | 90.00 | -1595.546 eV | 1.54% | 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.