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) | 8.317 | 10.277 | 33.100 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 8.327 | 10.648 | 31.274 | 90.00 | 94.35 | 90.00 | -1839.333 eV | 1.59% | Download CIF |
| MACE-OFF | C2/c (15) | 8.135 | 10.391 | 32.719 | 90.00 | 94.26 | 90.00 | -271862.543 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 8.390 | 10.396 | 33.429 | 90.00 | 95.29 | 90.00 | -1821.561 eV | 0.54% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.335 | 10.727 | 30.844 | 90.00 | 94.50 | 90.00 | -1839.502 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.146 | 10.333 | 32.537 | 90.00 | 95.75 | 90.00 | -271862.489 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.409 | 10.353 | 33.551 | 90.00 | 96.94 | 90.00 | -1821.520 eV | 0.72% | 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.