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DFT-FE
Open-source C++ code for pseudopotential and all-electron DFT calculations using adaptive finite-element discretization, supporting periodic, non-periodic, and semi-periodic bou...
What is DFT-FE?
Open-source C++ code for pseudopotential and all-electron DFT calculations using adaptive finite-element discretization, supporting periodic, non-periodic, and semi-periodic boundary conditions on massively parallel many-core and hybrid CPU-GPU architectures.
Product typeScientific Models
Pricing ·
DeploymentSelf-hosted
APINot available
What teams use DFT-FE for
Large-scale pseudopotential and all-electron DFT calculations
Ground-state energy and force computation
Geometry optimization
Ab-initio molecular dynamics
Nudged elastic band transition-state calculations
Band-structure, DOS, and PDOS computation
Integrations and access
Platforms, integrations, and language support vary by plan and region. Confirm final requirements with the vendor.
Platforms
IntegrationsAPI and webhooks
Languages
Support
What reviewers say
Community reviewsReviews are owned and editable by their authors.
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Enterprise readiness
Compliance claims are normalized from current vendor documentation and independently reviewed by SOTA2.
Data retention:
Benchmarks and comparisons
Independent benchmarksStructured task results are being verified.
Side-by-side comparisonsComparison workspaces will be available in a later release.
