CMR

Each CMR project in the table below consists of an ASE-database and a project page describing the data and showing examples of how to work with the data using Python and ASE. Browse the databases by clicking the [browse] links below or download the databases and explore them using ASE tools:

• ase db command-line tool

• ase.db Python module

• web-interface

Other links:

• CAMD-Web software

• OPTIMADE-API

All CMR databases are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License

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van der Waals Bilayer Database (BiDB) [browse]	Chemisorption of gas atoms on one-dimensional transition-metal halides [browse]	Impurities in 2D Materials Database [browse]
Quantum Point Defects Database (QPOD) [browse]	A systematic computational database for one-dimensional materials [browse]	Computational 2D Materials Database (C2DB) [browse]
Database of ABSe3 materials [browse]	One, two and three component references from OQMD [browse]	Bondmin optimization algorithm
Definition of a scoring parameter to identify low-dimensional materials components [browse]	Database of A2BCX4 materials [browse]	Ground state orderings in icosahedral Ag-Au nanoparticles [browse]
Screening for PV and PEC materials using the OQMD database [browse]	Database of ABS3 materials [browse]	Benchmark adsorption and surface energies with RPA [browse]
Database of Organic donor-acceptor molecules [browse]	Database of ABX2 materials [browse]	Monolayer transition metal dichalcogenides and -oxides
Van der Waals heterostructures	Organometal Halide Perovskites [browse]	Porphyrin based dyes [browse]
New Light Harvesting Materials [browse]	Perovskite water-splitting [browse]	Low symmetry perovskites [browse]
Absorption spectra of perovskites [browse]	Functional Perovskites [browse]	Bayesian error estimation functionals
CatApp database [browse]	Data for reproducing HTGW Paper	One and two component references from OQMD [browse]
2D-alloy database [browse]

All projects

• van der Waals Bilayer Database (BiDB)
• Chemisorption of gas atoms on one-dimensional transition-metal halides
• Impurities in 2D Materials Database
• Quantum Point Defects Database (QPOD)
• A systematic computational database for one-dimensional materials
• Computational 2D Materials Database (C2DB)
• Database of ABSe3 materials
• Bondmin optimization algorithm
• Definition of a scoring parameter to identify low-dimensional materials components
• Database of A2BCX4 materials
• Ground state orderings in icosahedral Ag-Au nanoparticles
• Screening for PV and PEC materials using the OQMD database
• One, two and three component references from OQMD
• Database of ABS3 materials
• Benchmark adsorption and surface energies with RPA
• Database of Organic donor-acceptor molecules
• Database of ABX2 materials
• Monolayer transition metal dichalcogenides and -oxides
• Van der Waals heterostructures
• Organometal Halide Perovskites
• Porphyrin based dyes
• New Light Harvesting Materials
• Perovskite water-splitting
• Low symmetry perovskites
• Absorption spectra of perovskites
• Functional Perovskites
• Bayesian error estimation functionals
• CatApp database
• Data for reproducing HTGW Paper
• One and two component references from OQMD
• 2D-alloy database

About this web-page

• How to filter materials
• Building this web-page
• Modifying the pages

Older databases

• Banchmark: DeltaCodesDFT
• Benchmark: the performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
• Benchmark: adsoption energy of atomic oxygen and carbon on fcc111
• Benchmark: compression energies of bulk fcc and rocksalt
• Pseudopotentials for high-throughput DFT calculations
• G2/97