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) | 10.436 | 5.180 | 31.560 | 90.00 | 92.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.904 | 5.300 | 31.731 | 90.00 | 90.57 | 90.00 | -1124.375 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.184 | 5.097 | 30.695 | 90.00 | 90.87 | 90.00 | -142739.193 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 10.380 | 5.174 | 31.493 | 90.00 | 92.65 | 90.00 | -1122.705 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.287 | 4.877 | 32.864 | 90.00 | 94.94 | 90.00 | -1123.902 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.130 | 4.973 | 30.988 | 90.00 | 91.58 | 90.00 | -142739.268 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.403 | 4.888 | 32.624 | 90.00 | 94.22 | 90.00 | -1122.727 eV | 1.67% | 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.