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) | 6.215 | 14.393 | 9.487 | 90.00 | 97.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.812 | 14.625 | 8.363 | 90.00 | 90.75 | 90.00 | -525.574 eV | 4.44% | Download CIF |
| MACE-OFF | P21/c (14) | 6.295 | 14.463 | 9.293 | 90.00 | 99.88 | 90.00 | -90388.219 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 6.217 | 14.398 | 9.489 | 90.00 | 97.19 | 90.00 | -523.542 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.989 | 14.605 | 8.225 | 90.00 | 92.50 | 90.00 | -525.587 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.384 | 14.598 | 9.118 | 90.00 | 100.19 | 90.00 | -90388.215 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.334 | 14.458 | 9.366 | 90.00 | 97.44 | 90.00 | -523.538 eV | 0.63% | 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.