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 | C2/c (15) | 12.505 | 11.412 | 22.001 | 90.00 | 94.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.369 | 11.235 | 22.074 | 90.00 | 93.07 | 90.00 | -2111.956 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 12.232 | 11.229 | 21.817 | 90.00 | 94.44 | 90.00 | -224013.309 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 12.507 | 11.415 | 22.007 | 90.00 | 94.02 | 90.00 | -2104.085 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.256 | 11.244 | 22.344 | 90.00 | 93.69 | 90.00 | -2111.308 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.171 | 11.229 | 22.335 | 90.00 | 95.30 | 90.00 | -224013.134 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.372 | 11.504 | 22.223 | 90.00 | 95.36 | 90.00 | -2103.857 eV | 0.61% | 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.