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) | 18.268 | 13.419 | 9.455 | 90.00 | 90.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.421 | 13.047 | 9.199 | 90.00 | 91.13 | 90.00 | -1561.575 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 17.753 | 13.214 | 9.375 | 90.00 | 91.34 | 90.00 | -166244.041 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 18.166 | 13.364 | 9.395 | 90.00 | 90.92 | 90.00 | -1557.141 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.130 | 13.060 | 9.444 | 90.00 | 90.13 | 90.00 | -1561.428 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.436 | 13.219 | 9.552 | 90.00 | 91.18 | 90.00 | -166243.099 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.994 | 13.425 | 9.554 | 90.00 | 90.46 | 90.00 | -1556.081 eV | 0.46% | 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.