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) | 9.123 | 7.460 | 21.472 | 90.00 | 112.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.395 | 7.439 | 20.918 | 90.00 | 111.29 | 90.00 | -908.141 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.724 | 7.313 | 20.080 | 90.00 | 109.06 | 90.00 | -89900.966 kJ/mol | 2.42% | Download CIF |
| UMA Best | P21/c (14) | 9.013 | 7.428 | 21.231 | 90.00 | 111.49 | 90.00 | -904.532 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.429 | 7.483 | 20.486 | 90.00 | 108.18 | 90.00 | -907.889 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.966 | 7.066 | 20.674 | 90.00 | 110.87 | 90.00 | -89900.838 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.126 | 7.115 | 21.573 | 90.00 | 112.13 | 90.00 | -904.395 eV | 0.86% | 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.