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 (5) | 20.562 | 5.409 | 14.346 | 90.00 | 117.86 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.034 | 5.310 | 14.087 | 90.00 | 120.11 | 90.00 | -915.422 eV | 1.24% | Download CIF |
| MACE-OFF | C2 (5) | 19.991 | 5.173 | 14.259 | 90.00 | 118.89 | 90.00 | -93500.039 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2 (5) | 20.569 | 5.315 | 14.476 | 90.00 | 118.25 | 90.00 | -909.506 eV | 0.48% | Download CIF |
| GAFF+MACE | C2 (5) | 20.075 | 5.253 | 14.180 | 90.00 | 119.75 | 90.00 | -915.322 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 19.917 | 5.200 | 14.333 | 90.00 | 119.06 | 90.00 | -93500.030 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2 (5) | 20.389 | 5.286 | 14.551 | 90.00 | 118.90 | 90.00 | -909.489 eV | 0.85% | 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.