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) | 19.738 | 10.415 | 15.583 | 90.00 | 92.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.155 | 10.357 | 15.704 | 90.00 | 92.81 | 90.00 | -2172.609 eV | 0.76% | Download CIF |
| MACE-OFF | C2/c (15) | 19.410 | 10.024 | 15.211 | 90.00 | 93.65 | 90.00 | -248443.994 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 19.738 | 10.306 | 15.609 | 90.00 | 92.46 | 90.00 | -2173.189 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.243 | 10.274 | 15.678 | 90.00 | 93.01 | 90.00 | -2172.550 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.940 | 10.050 | 15.386 | 90.00 | 92.29 | 90.00 | -248443.493 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.946 | 10.245 | 15.580 | 90.00 | 92.64 | 90.00 | -2173.016 eV | 0.48% | 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.