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) | 30.433 | 6.088 | 19.395 | 90.00 | 117.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.281 | 5.939 | 19.160 | 90.00 | 118.01 | 90.00 | -2175.489 eV | 0.76% | Download CIF |
| MACE-OFF | C2/c (15) | 29.873 | 5.953 | 19.014 | 90.00 | 118.88 | 90.00 | -205530.969 kJ/mol | 1.15% | Download CIF |
| UMA Best | C2/c (15) | 30.440 | 6.089 | 19.398 | 90.00 | 117.32 | 90.00 | -2169.499 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.105 | 5.943 | 18.919 | 90.00 | 119.14 | 90.00 | -2175.583 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.936 | 6.009 | 19.088 | 90.00 | 119.09 | 90.00 | -205530.613 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.384 | 6.090 | 19.365 | 90.00 | 118.02 | 90.00 | -2169.244 eV | 0.12% | 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.