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) | 26.258 | 7.512 | 20.590 | 90.00 | 129.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.554 | 7.473 | 20.474 | 90.00 | 128.35 | 90.00 | -2028.590 eV | 0.70% | Download CIF |
| MACE-OFF | C2/c (15) | 26.506 | 7.295 | 20.716 | 90.00 | 129.76 | 90.00 | -269436.995 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 26.251 | 7.541 | 20.687 | 90.00 | 129.09 | 90.00 | -2029.165 eV | 0.15% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.761 | 7.095 | 20.856 | 90.00 | 127.53 | 90.00 | -2029.062 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.151 | 7.178 | 20.896 | 90.00 | 128.49 | 90.00 | -269436.790 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.976 | 7.349 | 21.006 | 90.00 | 128.11 | 90.00 | -2028.881 eV | 0.98% | 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.