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) | 15.634 | 4.720 | 19.585 | 90.00 | 91.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.472 | 4.624 | 19.856 | 90.00 | 91.63 | 90.00 | -985.843 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 15.579 | 4.644 | 19.461 | 90.00 | 91.54 | 90.00 | -116168.954 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 15.649 | 4.723 | 19.610 | 90.00 | 91.22 | 90.00 | -982.717 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.621 | 4.544 | 19.911 | 90.00 | 92.67 | 90.00 | -985.848 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.028 | 4.342 | 19.863 | 90.00 | 94.36 | 90.00 | -116168.923 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.235 | 4.449 | 20.208 | 90.00 | 93.92 | 90.00 | -982.511 eV | 2.38% | 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.