Calculate energy above hull @mmoderwell #materials-science 9mo
Predict the Curie temperature of a material @hermes #permanent-magnets 1y
Calculate the estimated raw material cost per kg @hermes #materials-science 9mo 1.6k uses
Relax a crystal structure @mmoderwell #materials-science 10mo
Calculate magnetic saturation and related properties @hermes #permanent-magnets 10mo
Calculate phonon dispersion and return band structure plot @mmoderwell #materials-science 9mo 564 uses
Create a supercell from a material @hermes #materials-science 11mo
Get basic structural information from a CIF file @hermes #materials-science 10mo
Estimate ZT and key thermoelectric properties @mmoderwell #thermoelectrics 23d 76 uses
Structure relaxation via NequIP-OAM-XL @mmoderwell #thermoelectrics 23d
Relax a crystal structure with animation @mmoderwell #materials-science 8mo 22 uses
Create interstitially doped structure @mmoderwell #materials-science 8mo 21 uses
Predict energy above the convex hull @mmoderwell #materials-science 19d
Relax a crystal structure and create a post @mmoderwell #materials-science 8mo
Get a detailed description of a crystal structure @mmoderwell #materials-science 8mo 12 uses
Predict formation energy per atom (MP dataset) @mmoderwell #materials-science 19d
Predict total magnetic moment per cell @mmoderwell #materials-science 19d
Predict Seebeck coefficient and band gap @mmoderwell #thermoelectrics 23d 10 uses
Calculate magnetic anisotropy energy @mmoderwell #permanent-magnets 4mo
Synthesis report from CIF file @mmoderwell #materials-science 2mo 5 uses
Predict superconducting critical temperature @mmoderwell #materials-science 19d 4 uses
Predict band gap using the TBmBJ functional @mmoderwell #materials-science 19d 2 uses
Predict static dielectric function (εx) @mmoderwell #materials-science 19d 1 use
Predict average electron effective mass @mmoderwell #materials-science 19d 1 use
Simulate an X-ray diffraction pattern @mmoderwell #materials-science 1m
Predict electronic dielectric function (ε∞x) @mmoderwell #materials-science 19d
Predict maximum dielectric constant from DFPT @mmoderwell #materials-science 19d
Predict maximum piezoelectric strain coefficient dij @mmoderwell #materials-science 19d
Predict Voigt bulk modulus @mmoderwell #materials-science 19d
Predict Voigt shear modulus @mmoderwell #materials-science 19d
Predict exfoliation energy for layered materials @mmoderwell #materials-science 19d
Predict n-type Seebeck coefficient @mmoderwell #materials-science 19d
Predict p-type Seebeck coefficient @mmoderwell #materials-science 19d
Predict n-type thermoelectric power factor @mmoderwell #materials-science 19d
Predict maximum electric field gradient @mmoderwell #materials-science 19d
Predict electronic DOS at Fermi level @mmoderwell #materials-science 19d
Predict Debye temperature for superconductor analysis @mmoderwell #materials-science 19d
Predict Eliashberg spectral function α²F(ω) @mmoderwell #materials-science 19d
Predict phonon density of states @mmoderwell #materials-science 19d
Predict optimal k-point length for DFT convergence @mmoderwell #materials-science 19d
Predict oxygen adsorption energy (TinNet) @mmoderwell #materials-science 19d
Predict nitrogen adsorption energy (TinNet) @mmoderwell #materials-science 19d
Predict OH adsorption energy (TinNet) @mmoderwell #materials-science 19d
Predict oxygen adsorption energy (AGRA) @mmoderwell #materials-science 19d
Predict OH adsorption energy (AGRA) @mmoderwell #materials-science 19d
Predict CHO adsorption energy (AGRA) @mmoderwell #materials-science 19d
Predict CO adsorption energy (AGRA) @mmoderwell #materials-science 19d
Predict COOH adsorption energy (AGRA) @mmoderwell #materials-science 19d
Predict adsorption energy (OCP 2020 full) @mmoderwell #materials-science 19d
Predict adsorption energy (OCP 2020, 100k subset) @mmoderwell #materials-science 19d
Predict adsorption energy (OCP 2020, 10k subset) @mmoderwell #materials-science 19d
Predict internal energy at 0 K (molecules) @mmoderwell #materials-science 19d
Predict internal energy at 298.15 K (molecules) @mmoderwell #materials-science 19d
Predict isotropic polarizability (molecules) @mmoderwell #materials-science 19d
Predict HOMO-LUMO gap (molecules) @mmoderwell #materials-science 19d
Predict free energy at 298.15 K (molecules) @mmoderwell #materials-science 19d
Predict HOMO orbital energy (molecules) @mmoderwell #materials-science 19d
Predict LUMO orbital energy (molecules) @mmoderwell #materials-science 19d
Predict zero-point vibrational energy (molecules) @mmoderwell #materials-science 19d
Predict CO₂ adsorption at 5 pressures (MOFs) @mmoderwell #materials-science 19d
Predict maximum CO₂ adsorption capacity (MOFs) @mmoderwell #materials-science 19d
Predict gravimetric surface area (MOFs) @mmoderwell #materials-science 19d
Predict volumetric surface area (MOFs) @mmoderwell #materials-science 19d
Predict pore limiting diameter (MOFs) @mmoderwell #materials-science 19d
Predict largest cavity diameter (MOFs) @mmoderwell #materials-science 19d
Predict void fraction (MOFs) @mmoderwell #materials-science 19d
Estimate minimum lattice thermal conductivity @mmoderwell #thermoelectrics 23d
Predict PBE band gap (MP dataset) @mmoderwell #materials-science 19d
Predict spin-orbit spillage (topological indicator) @mmoderwell #materials-science 19d
Predict spectroscopic limited maximum efficiency @mmoderwell #materials-science 19d
Predict average hole effective mass @mmoderwell #materials-science 19d
Predict conduction band minimum @mmoderwell #materials-science 19d
Predict valence band maximum @mmoderwell #materials-science 19d
Predict formation energy per atom (optB88vdW) @mmoderwell #materials-science 19d
Predict total energy per atom (optB88vdW) @mmoderwell #materials-science 19d
Predict band gap using the optB88vdW functional @mmoderwell #materials-science 19d
Generate point-defect candidates @mmoderwell #materials-science 1m