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) | 21.296 | 7.035 | 14.518 | 90.00 | 93.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.761 | 6.913 | 14.868 | 90.00 | 96.85 | 90.00 | -1381.272 eV | 2.17% | Download CIF |
| MACE-OFF | C2/c (15) | 21.455 | 6.963 | 13.728 | 90.00 | 94.65 | 90.00 | -178307.559 kJ/mol | 1.28% | Download CIF |
| UMA Best | C2/c (15) | 21.305 | 7.038 | 14.518 | 90.00 | 93.79 | 90.00 | -1375.878 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.630 | 6.920 | 14.974 | 90.00 | 99.81 | 90.00 | -1381.293 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.281 | 7.059 | 13.687 | 90.00 | 99.19 | 90.00 | -178307.417 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.576 | 7.102 | 14.497 | 90.00 | 98.22 | 90.00 | -1375.485 eV | 0.81% | 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.