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) | 6.739 | 20.325 | 5.231 | 90.00 | 95.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.812 | 15.951 | 6.871 | 90.00 | 98.29 | 90.00 | -467.490 eV | 9.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.723 | 20.545 | 5.005 | 90.00 | 94.31 | 90.00 | -60936.136 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.819 | 20.539 | 5.301 | 90.00 | 95.89 | 90.00 | -461.413 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.770 | 21.319 | 5.527 | 90.00 | 92.41 | 90.00 | -465.426 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.801 | 20.645 | 5.554 | 90.00 | 91.44 | 90.00 | -60934.739 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.395 | 23.998 | 4.470 | 90.00 | 100.80 | 90.00 | -460.690 eV | 7.53% | 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.