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) | 4.981 | 11.205 | 15.134 | 90.00 | 92.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.813 | 10.765 | 15.912 | 90.00 | 95.18 | 90.00 | -571.982 eV | 2.34% | Download CIF |
| MACE-OFF | P21/c (14) | 5.057 | 10.847 | 14.607 | 90.00 | 93.27 | 90.00 | -66251.461 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 4.983 | 11.201 | 15.143 | 90.00 | 92.32 | 90.00 | -570.024 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.219 | 11.037 | 17.364 | 90.00 | 94.26 | 90.00 | -572.548 eV | 5.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.735 | 11.083 | 15.223 | 90.00 | 94.03 | 90.00 | -66251.414 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.638 | 11.607 | 15.949 | 90.00 | 92.42 | 90.00 | -569.880 eV | 2.65% | 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.