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) | 6.345 | 23.738 | 9.758 | 90.00 | 126.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.334 | 23.665 | 9.744 | 90.00 | 126.58 | 90.00 | -790.446 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 5.689 | 23.632 | 9.307 | 90.00 | 118.66 | 90.00 | -99310.754 kJ/mol | 3.31% | Download CIF |
| UMA Best | P21/c (14) | 6.349 | 23.766 | 9.759 | 90.00 | 126.65 | 90.00 | -787.409 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.968 | 23.190 | 9.862 | 90.00 | 120.77 | 90.00 | -790.388 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.772 | 22.762 | 9.812 | 90.00 | 116.69 | 90.00 | -99310.124 kJ/mol | 3.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.908 | 23.187 | 10.145 | 90.00 | 119.19 | 90.00 | -787.295 eV | 2.89% | 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.