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) | 18.856 | 3.946 | 15.269 | 90.00 | 95.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.377 | 4.254 | 17.158 | 90.00 | 90.52 | 90.00 | -589.589 eV | 5.21% | Download CIF |
| MACE-OFF | C2/c (15) | 17.393 | 4.043 | 15.347 | 90.00 | 97.32 | 90.00 | -121727.011 kJ/mol | 1.92% | Download CIF |
| UMA Best | C2/c (15) | 19.045 | 4.053 | 15.557 | 90.00 | 95.99 | 90.00 | -735.001 eV | 0.94% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.423 | 4.155 | 14.972 | 90.00 | 91.81 | 90.00 | -741.314 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.419 | 3.902 | 14.671 | 90.00 | 96.15 | 90.00 | -122272.444 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.009 | 4.053 | 15.606 | 90.00 | 94.47 | 90.00 | -734.814 eV | 1.09% | 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.