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 | C2/c (15) | 32.285 | 9.405 | 22.804 | 90.00 | 114.97 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.277 | 9.348 | 22.638 | 90.00 | 114.86 | 90.00 | -4257.404 eV | 0.24% | Download CIF |
| MACE-OFF | C2/c (15) | 31.497 | 9.229 | 22.670 | 90.00 | 116.08 | 90.00 | -449583.420 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2/c (15) | 32.287 | 9.405 | 22.807 | 90.00 | 114.97 | 90.00 | -4238.355 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.052 | 9.234 | 23.332 | 90.00 | 116.73 | 90.00 | -4256.650 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.564 | 9.261 | 22.439 | 90.00 | 115.95 | 90.00 | -449583.169 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.068 | 9.384 | 22.638 | 90.00 | 115.12 | 90.00 | -4237.954 eV | 0.28% | 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.