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 (4) | 6.508 | 20.051 | 12.273 | 90.00 | 98.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.585 | 19.992 | 11.185 | 90.00 | 94.93 | 90.00 | -1076.065 eV | 2.02% | Download CIF |
| MACE-OFF | P21 (4) | 6.356 | 19.579 | 11.928 | 90.00 | 97.75 | 90.00 | -120592.177 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 6.489 | 20.006 | 12.246 | 90.00 | 98.11 | 90.00 | -1070.494 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 6.644 | 20.148 | 10.890 | 90.00 | 93.24 | 90.00 | -1076.036 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.783 | 19.334 | 11.164 | 90.00 | 94.49 | 90.00 | -120592.106 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA | P21 (4) | 6.809 | 19.990 | 11.375 | 90.00 | 95.18 | 90.00 | -1070.122 eV | 2.32% | 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.