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) | 6.112 | 18.072 | 10.466 | 90.00 | 94.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.023 | 18.419 | 10.611 | 90.00 | 94.29 | 90.00 | -808.801 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 6.012 | 17.778 | 10.371 | 90.00 | 94.19 | 90.00 | -78728.917 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 6.116 | 18.081 | 10.471 | 90.00 | 94.21 | 90.00 | -806.685 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.926 | 15.122 | 13.404 | 90.00 | 91.01 | 90.00 | -807.979 eV | 8.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.320 | 15.235 | 15.204 | 90.00 | 108.56 | 90.00 | -78727.271 kJ/mol | 13.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.094 | 15.366 | 13.091 | 90.00 | 91.93 | 90.00 | -806.066 eV | 6.94% | 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.