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) | 19.898 | 20.674 | 7.232 | 90.00 | 91.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.154 | 20.519 | 7.314 | 90.00 | 90.47 | 90.00 | -2004.259 eV | 0.66% | Download CIF |
| MACE-OFF | C2/c (15) | 19.566 | 20.592 | 7.128 | 90.00 | 91.60 | 90.00 | -236102.624 kJ/mol | 0.61% | Download CIF |
| UMA Best | C2/c (15) | 19.924 | 20.686 | 7.239 | 90.00 | 91.89 | 90.00 | -2000.337 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.680 | 20.211 | 7.192 | 90.00 | 91.30 | 90.00 | -2004.800 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.602 | 20.446 | 7.570 | 90.00 | 93.30 | 90.00 | -236102.595 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.347 | 20.610 | 7.567 | 90.00 | 91.62 | 90.00 | -2000.073 eV | 1.31% | 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.