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) | 17.142 | 5.108 | 10.088 | 90.00 | 107.60 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 16.603 | 5.059 | 10.040 | 90.00 | 107.71 | 90.00 | -571.399 eV | 0.77% | Download CIF |
| MACE-OFF | C2 (5) | 16.946 | 5.046 | 9.668 | 90.00 | 107.22 | 90.00 | -80742.492 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2 (5) | 17.108 | 5.070 | 10.074 | 90.00 | 108.14 | 90.00 | -569.098 eV | 0.23% | Download CIF |
| GAFF+MACE | C2 (5) | 16.535 | 5.164 | 9.975 | 90.00 | 109.62 | 90.00 | -571.391 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 16.953 | 5.147 | 9.613 | 90.00 | 108.73 | 90.00 | -80742.465 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2 (5) | 17.164 | 5.181 | 10.009 | 90.00 | 111.69 | 90.00 | -569.014 eV | 0.77% | 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.