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) | 6.943 | 20.410 | 9.715 | 90.00 | 123.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.971 | 19.406 | 9.453 | 90.00 | 121.78 | 90.00 | -782.375 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.841 | 20.038 | 9.419 | 90.00 | 122.73 | 90.00 | -121484.688 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 6.999 | 20.532 | 9.803 | 90.00 | 123.26 | 90.00 | -773.569 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.998 | 19.205 | 9.496 | 90.00 | 121.50 | 90.00 | -782.390 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.002 | 19.934 | 9.382 | 90.00 | 122.48 | 90.00 | -121484.525 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.018 | 21.377 | 9.931 | 90.00 | 123.95 | 90.00 | -772.910 eV | 1.40% | 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.