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) | 14.305 | 7.614 | 22.050 | 90.00 | 105.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.012 | 7.498 | 21.637 | 90.00 | 97.65 | 90.00 | -1639.882 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 14.100 | 7.400 | 21.344 | 90.00 | 105.54 | 90.00 | -175102.386 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 14.326 | 7.585 | 21.891 | 90.00 | 105.03 | 90.00 | -1627.563 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.025 | 7.491 | 21.651 | 90.00 | 97.74 | 90.00 | -1639.883 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.074 | 7.392 | 21.305 | 90.00 | 105.18 | 90.00 | -175102.385 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.260 | 7.539 | 21.894 | 90.00 | 104.23 | 90.00 | -1627.663 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.