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) | 12.400 | 10.499 | 29.847 | 90.00 | 98.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.205 | 10.295 | 29.826 | 90.00 | 98.06 | 90.00 | -2494.266 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 12.276 | 10.370 | 29.101 | 90.00 | 98.54 | 90.00 | -287012.253 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 12.401 | 10.501 | 29.849 | 90.00 | 98.31 | 90.00 | -2485.286 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.293 | 10.209 | 29.817 | 90.00 | 99.47 | 90.00 | -2494.257 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.306 | 10.454 | 28.881 | 90.00 | 100.06 | 90.00 | -287011.966 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.433 | 10.579 | 29.307 | 90.00 | 100.14 | 90.00 | -2485.064 eV | 0.64% | 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.