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) | 14.143 | 3.888 | 20.660 | 90.00 | 94.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.358 | 3.711 | 20.774 | 90.00 | 94.33 | 90.00 | -780.879 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 14.054 | 3.789 | 19.807 | 90.00 | 93.91 | 90.00 | -96596.682 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 14.143 | 3.888 | 20.611 | 90.00 | 94.92 | 90.00 | -777.699 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.380 | 3.706 | 20.744 | 90.00 | 94.52 | 90.00 | -780.894 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.025 | 3.824 | 19.653 | 90.00 | 94.58 | 90.00 | -96596.697 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.991 | 3.893 | 20.406 | 90.00 | 95.04 | 90.00 | -777.599 eV | 0.42% | 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.