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) | 9.943 | 14.136 | 9.312 | 90.00 | 112.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.395 | 14.910 | 8.910 | 90.00 | 107.32 | 90.00 | -773.377 eV | 4.68% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.953 | 14.252 | 9.322 | 90.00 | 113.14 | 90.00 | -120640.431 kJ/mol | 0.26% | Download CIF |
| UMA | P21/c (14) | 10.085 | 14.392 | 9.472 | 90.00 | 112.38 | 90.00 | -771.541 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.419 | 14.900 | 8.909 | 90.00 | 107.60 | 90.00 | -773.371 eV | 4.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.853 | 14.173 | 9.474 | 90.00 | 113.99 | 90.00 | -120640.391 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.063 | 14.442 | 9.546 | 90.00 | 114.36 | 90.00 | -771.455 eV | 1.18% | 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.