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) | 26.046 | 9.475 | 31.526 | 90.00 | 111.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.368 | 9.085 | 31.385 | 90.00 | 112.37 | 90.00 | -4628.111 eV | 1.01% | Download CIF |
| MACE-OFF | C2/c (15) | 25.953 | 9.009 | 31.539 | 90.00 | 112.24 | 90.00 | -520767.399 kJ/mol | 0.91% | Download CIF |
| UMA Best | C2/c (15) | 26.048 | 9.355 | 31.550 | 90.00 | 112.33 | 90.00 | -4607.065 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.620 | 9.100 | 31.972 | 90.00 | 112.26 | 90.00 | -4626.374 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.452 | 8.904 | 31.905 | 90.00 | 112.10 | 90.00 | -520763.631 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.569 | 9.196 | 32.014 | 90.00 | 112.36 | 90.00 | -4602.359 eV | 1.12% | 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.