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) | 25.617 | 4.447 | 19.534 | 90.00 | 109.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.108 | 4.425 | 19.663 | 90.00 | 112.64 | 90.00 | -1403.583 eV | 0.80% | Download CIF |
| MACE-OFF | C2/c (15) | 24.926 | 4.279 | 19.508 | 90.00 | 110.78 | 90.00 | -165766.928 kJ/mol | 1.21% | Download CIF |
| UMA Best | C2/c (15) | 25.616 | 4.443 | 19.555 | 90.00 | 109.83 | 90.00 | -1406.984 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.616 | 4.336 | 19.552 | 90.00 | 112.68 | 90.00 | -1403.504 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.474 | 4.210 | 19.560 | 90.00 | 111.23 | 90.00 | -165766.873 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.200 | 4.329 | 19.539 | 90.00 | 111.63 | 90.00 | -1406.940 eV | 1.01% | 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.