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) | 11.416 | 13.860 | 8.215 | 90.00 | 99.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.293 | 14.166 | 8.220 | 90.00 | 98.18 | 90.00 | -850.171 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 10.822 | 13.841 | 8.078 | 90.00 | 97.76 | 90.00 | -113975.303 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 11.393 | 13.881 | 8.278 | 90.00 | 99.94 | 90.00 | -844.563 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.525 | 14.183 | 8.064 | 90.00 | 98.06 | 90.00 | -850.126 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.764 | 14.111 | 7.974 | 90.00 | 97.62 | 90.00 | -113975.293 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.341 | 14.294 | 8.023 | 90.00 | 99.56 | 90.00 | -844.512 eV | 1.03% | 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.