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) | 14.821 | 14.827 | 19.431 | 90.00 | 96.96 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 14.821 | 14.827 | 19.431 | 90.00 | 96.96 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 14.467 | 14.444 | 19.361 | 90.00 | 96.96 | 90.00 | -267406.030 kJ/mol | 0.89% | Download CIF |
| UMA | C2/c (15) | 14.612 | 14.607 | 19.525 | 90.00 | 97.09 | 90.00 | -2863.508 eV | 0.58% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.821 | 14.827 | 19.431 | 90.00 | 96.96 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.499 | 14.456 | 19.411 | 90.00 | 95.86 | 90.00 | -267405.588 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.532 | 14.484 | 19.860 | 90.00 | 95.97 | 90.00 | -2862.329 eV | 1.17% | 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.