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 | Pnma (62) | 16.026 | 6.362 | 7.148 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 16.041 | 6.411 | 7.015 | 90.00 | 90.00 | 90.00 | -514.295 eV | 0.45% | Download CIF |
| MACE-OFF | Pnma (62) | 15.949 | 6.369 | 7.131 | 90.00 | 90.00 | 90.00 | -66078.732 kJ/mol | 0.14% | Download CIF |
| UMA Best | Pnma (62) | 16.023 | 6.380 | 7.138 | 90.00 | 90.00 | 90.00 | -512.055 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.133 | 14.016 | 8.562 | 90.00 | 124.09 | 90.00 | -514.130 eV | 35.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.087 | 15.040 | 7.989 | 90.00 | 124.08 | 90.00 | -66078.806 kJ/mol | 37.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.160 | 14.552 | 9.031 | 90.00 | 128.06 | 90.00 | -511.651 eV | 38.59% | 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.