The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Scott Kirklin, James E Saal, Bryce Meredig, Alex Thompson, Jeff W Doak (ORCID 0000-0001-8576-7304), Muratahan Aykol, Stephan Rühl, Chris Wolverton

npj Computational Materials 1 (1) 15010 (2015) · Springer Science and Business Media LLC

DOI: 10.1038/npjcompumats.2015.10

Data: JSON record · id doi:10.1038/npjcompumats.2015.10 · metadata: crossref

Roles in ORCHID

cited as the original source of values

Systems

Bi–Er, Ce–Ru, Dy–Ru, Er–Te, Fe–Y, Ge–P, Nd–Ru, Ru–Sm, Ce–Ru–Sm, Co–Cr–Ni–Re

Evidence in ORCHID

59 values in 6 other papers cite this work as their source.

Cited values by evidence class
dft	59

ESPEI datasets derived: 1251 (dft/oqmd/AG-BA/AgBa-95Che-LB.AG5BA.json …).

Phase-registry phases citing it: phase:ce-ru:ce16ru9, phase:ce-ru:ce4ru3, phase:er-te:er2te3, phase:er-te:erte3, phase:fe-y:fe17y2, phase:fe-y:fe23y6-d8a, phase:fe-y:fe2y-c15, phase:fe-y:fe3y, phase:ge-p:gep

Availability

Read by ORCHID: no. Open-access licence (Crossref license field): https://creativecommons.org/licenses/by/4.0 (vor). Crossref is-referenced-by count: 2311 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (50)

Thermodynamic analysis of the Co–W system (2019) [crossref_reference_list]
Key Experiments and Thermodynamic Description of the Co-Nb-Ni System (2020) [crossref_reference_list]
Experimental Investigation and Thermodynamic Description of the Co–Mo–Nb System (2023) [crossref_reference_list]
Calculation of Phase Diagrams and First-Principles Study of Germanium Impacts on Phosphorus Distribution in Czochralski Silicon (2021) [crossref_reference_list]
Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design (2020) [crossref_reference_list]
DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System (2021) [crossref_reference_list]
Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method (2022) [crossref_reference_list]
Excess Thermodynamic Properties of Solutions in Ln-Ru (Ln = Nd, Gd, Dy) Binary Systems Based on Quadratic, Exponential and Combined Models Supported by Ab-Initio Calculations (2023) [crossref_reference_list]
Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations (2023) [crossref_reference_list]
Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) [crossref_reference_list]
Experimental Investigation and Thermodynamic Assessment of Phase Equilibria in the Al-Ta-V Ternary System (2024) [crossref_reference_list]
Application of Third-Generation CALPHAD to Elemental Hf, Binary Reassessments and Prediction of the Ternary Hf–Nb–Zr System (2026) [crossref_reference_list]
Third-generation thermodynamic descriptions of MoNbTaWHfZr refractory high entropy alloys and their phase stability (2025) [crossref_reference_list]
Computational thermodynamics and its applications (2020) [crossref_reference_list]
Thermodynamic properties of the Nd-Bi system via emf measurements, DFT calculations, machine learning, and CALPHAD modeling (2022) [crossref_reference_list]
Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements (2024) [crossref_reference_list]
Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data (2016) [crossref_reference_list]
The Ta-B system: Key experiments and thermodynamic modeling (2018) [crossref_reference_list]
Thermodynamic optimization of the Ni–Al–Nd ternary system (2019) [crossref_reference_list]
Thermodynamic assessment of the Co-Ta system (2019) [crossref_reference_list]
Thermodynamic constitution of the Al–Cu–Ni system modeled by CALPHAD and ab initio methodology for designing high entropy alloys (2019) [crossref_reference_list]
Critical review of phase equilibria in the Ni-Si-Zn ternary system and its thermodynamic description supported by first-principles calculations (2019) [crossref_reference_list]
Thermodynamic description of the Co–Ni–Ta system (2019) [crossref_reference_list]
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W (2021) [crossref_reference_list]
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems (2021) [crossref_reference_list]
Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems (2021) [crossref_reference_list]
Thermodynamic descriptions of the binary Ni–Sn and ternary Cu–Ni–Sn systems over entire composition range: A revisit (2021) [crossref_reference_list]
Thermodynamic assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations (2022) [crossref_reference_list]
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI (2023) [crossref_reference_list]
Experimental determination and thermodynamic assessment of the Dy-Fe-B system (2025) [crossref_reference_list]
Thermodynamic modelling and metallic glass region prediction for the Al-Ni-Gd ternary system (2025) [crossref_reference_list]
Applying the Effective Bond Energy Formalism (EBEF) to describe the mu (μ) and sigma (σ) phases in the Co-Cr-Ni-W system (2025) [crossref_reference_list]
Thermodynamics of Li-Si and Li-Si-H phase diagrams applied to hydrogen absorption and Li-ion batteries (2017) [crossref_reference_list]
Thermodynamic analysis of the Al–Ni system (2022) [crossref_reference_list]
Key experiments and challenging thermodynamic modeling of the Li-Si-C system (2017) [crossref_reference_list]
Additively manufactured Ni-20Cr to V functionally graded material: Computational predictions and experimental verification of phase formations (2024) [crossref_reference_list]
Experimental investigations and thermodynamic modeling of the Ce-Fe-Nd system (2026) [crossref_reference_list]
Thermodynamic assessment of the Al–Sc–N ternary system and phase-separated region of the strained wurtzite phase (2020) [crossref_reference_list]
The stability and homogeneity range of the TCP phases in the Co-Fe-Ta system (2023) [crossref_reference_list]
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design (2020) [crossref_reference_list]
Thermodynamic assessment of Hafnium Iridium binary system (2018) [crossref_reference_list]
Thermodynamic optimization of the Ni–Al–Pr ternary system (2019) [crossref_reference_list]
Critical systematic investigation of the Cd–Ce system: phase stability and Gibbs energies of formation and equilibria via thermodynamic description (2023) [crossref_reference_list]
Thermodynamic Study on Solubility Products of Ti<sub>4</sub>C<sub>2</sub>S<sub>2</sub> in Fe Using First-Principles Calculations (2020) [crossref_reference_list]
Thermodynamic Study on Solubility Products of Ti<sub>4</sub>C<sub>2</sub>S<sub>2</sub> in Fe Using First-Principles Calculations (2020) [crossref_reference_list]
Thermodynamic description of the Eu–Ga system using substitutional solution and associate models (2020) [crossref_reference_list]
Experimental Investigation and Thermodynamic Calculation of Ni–Al–La Ternary System in Nickel-Rich Region: A New Intermetallic Compound Ni2AlLa (2018) [crossref_reference_list]
Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems (2022) [crossref_reference_list]
Third-Generation CALPHAD Modeling of Elemental Nb and Zr and Partial Re-Assessment of Their Binary Phase Diagram (2024) [crossref_reference_list]
Thermodynamic study of the (Ce-Nd)-Fe-B system for new permanent magnets (2026) [crossref_reference_list]

References (Crossref, publisher-deposited) (11)

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) (2013) [crossref_reference_list]
The thermodynamic properties of calcium intermetallic compounds (1995) [crossref_reference_list]
Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) [crossref_reference_list]
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations (2012) [crossref_reference_list]
AFLOW: An automatic framework for high-throughput materials discovery (2012) [crossref_reference_list]
Enthalpy of formation of Ca–Pb and Ba–Pb alloys (2006) [crossref_reference_list]
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (2013) [crossref_reference_list]
Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]
Hydrogen in aluminum: First-principles calculations of structure and thermodynamics (2004) [crossref_reference_list]
Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]

Cited for values by (6)

Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) — 32 values [orchid_extraction]
Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations (2023) — 10 values [orchid_extraction]
Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method (2022) — 6 values [orchid_extraction]
Calculation of Phase Diagrams and First-Principles Study of Germanium Impacts on Phosphorus Distribution in Czochralski Silicon (2021) — 5 values [orchid_extraction]
DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System (2021) — 4 values [orchid_extraction]
Excess Thermodynamic Properties of Solutions in Ln-Ru (Ln = Nd, Gd, Dy) Binary Systems Based on Quadratic, Exponential and Combined Models Supported by Ab-Initio Calculations (2023) — 2 values [orchid_extraction]

Used in (assessments / papers that took values from it) (6)

Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) — 32 values [orchid_extraction]
Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations (2023) — 10 values [orchid_extraction]
Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method (2022) — 6 values [orchid_extraction]
Calculation of Phase Diagrams and First-Principles Study of Germanium Impacts on Phosphorus Distribution in Czochralski Silicon (2021) — 5 values [orchid_extraction]
DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System (2021) — 4 values [orchid_extraction]
Excess Thermodynamic Properties of Solutions in Ln-Ru (Ln = Nd, Gd, Dy) Binary Systems Based on Quadratic, Exponential and Combined Models Supported by Ab-Initio Calculations (2023) — 2 values [orchid_extraction]