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) | 10.869 | 10.564 | 16.232 | 90.00 | 127.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.396 | 10.343 | 15.647 | 90.00 | 123.01 | 90.00 | -970.163 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 10.465 | 10.388 | 15.529 | 90.00 | 125.79 | 90.00 | -113485.841 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21/c (14) | 10.843 | 10.538 | 16.191 | 90.00 | 127.20 | 90.00 | -968.550 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.335 | 10.318 | 15.888 | 90.00 | 124.65 | 90.00 | -970.113 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.034 | 10.677 | 15.730 | 90.00 | 127.85 | 90.00 | -113485.952 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.476 | 10.485 | 16.270 | 90.00 | 127.67 | 90.00 | -968.523 eV | 0.80% | 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.