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) | 13.030 | 11.900 | 8.331 | 90.00 | 95.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.385 | 11.714 | 8.251 | 90.00 | 91.07 | 90.00 | -853.420 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 12.626 | 11.706 | 8.334 | 90.00 | 98.15 | 90.00 | -103172.565 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 13.104 | 11.934 | 8.285 | 90.00 | 95.45 | 90.00 | -852.432 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.133 | 11.716 | 8.431 | 90.00 | 91.91 | 90.00 | -853.323 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.600 | 12.108 | 8.252 | 90.00 | 97.50 | 90.00 | -103172.323 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.857 | 12.323 | 8.284 | 90.00 | 95.33 | 90.00 | -852.259 eV | 0.92% | 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.