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) | 7.197 | 8.328 | 16.843 | 90.00 | 96.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.075 | 7.870 | 17.124 | 90.00 | 95.48 | 90.00 | -609.097 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.181 | 8.010 | 16.914 | 90.00 | 96.95 | 90.00 | -96516.536 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 7.201 | 8.336 | 16.862 | 90.00 | 96.74 | 90.00 | -607.592 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.916 | 7.856 | 17.461 | 90.00 | 94.27 | 90.00 | -609.116 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.014 | 9.770 | 14.180 | 90.00 | 98.17 | 90.00 | -96515.727 kJ/mol | 6.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.160 | 9.932 | 14.469 | 90.00 | 100.73 | 90.00 | -607.031 eV | 6.02% | 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.