Cross-code quantum chemistry
Numbers with a
trust contract.
Every value fixes a method, its numerical parameters, a tolerance window, and the evidence behind it. Nothing here is “just a result.”
Exact—
Gold—
Consensus—
Archived evidence—
Citable set
Citable values at a glance
—citable values
—systems
—bases
Largest supporting spread
— Ha
Scientific release block
No citable values are frozen. They can still be rewritten and must not be deployed as a stable citation surface.
How to read a value
The contract anatomy
- Identity
- Content-hashed task + geometry
- Assertion
- Observable and numerical value
- Window
- Absolute + relative tolerance
- Trust
- Tier, evidence, supporting spread
- Provenance
- Citable-content snapshot digest
Pinned membership
Published test sets
The contract surface
Reference values
Filtered citable values, with the tolerance and evidence visible beside every number.
Archived is evidence, not a reference.It stays out of results unless you make a deliberate non-citable opt-in.
| Task / system | Method specification | Reference value | Window | Evidence | Tier |
|---|
Compare your result
Choose a citable reference above or enter the calculation identity below. Verify that the geometry hash describes your input. Results are checked against the stored tolerance; this does not certify how the calculation was run.
Exact task and unit matching. Archived values are excluded. Comparisons do not add results to the database.
Physical objects
Systems
Each structure is pinned by the hash of its canonical geometry.
Select a system to inspect its geometry identity, tasks, and citable references.
Calculation vocabulary
Methods & bases
The declared numerical tuple. A matching basis label does not yet prove matching primitives.
Controlled limits
Convergence ladders
One varying parameter, every other part of the calculation held fixed.
Select a ladder. Add system, engine, or method filters to isolate one curve.
Versioned benchmark membership
Test sets
Every published member is pinned with its geometry hash. Drafts never resolve as the set.
Select a set to inspect versions, completeness, and the membership digest.
From specification to evidence
Calculations & inputs
Find a calculation, obtain its input, and inspect the measured record.
| Calculation / system | Method / basis | Engine | Status | Cost |
|---|
Select a calculation to inspect its input and results.
Migrated input collection
Curated library
Hand-written inputs from the former qc-input-library, preserved in ASCENT with their recorded hashes.
These historical inputs are not citable reference values. Review flags and original provenance before use.
Select an input to verify its hash, preview, and download it.
Measured progress
Coverage & comparisons
Designed cells, completed runs, and disagreements between independent engines.
Calculation coverage
Cross-code comparisons
Matched by the full comparison identity. A measured agreement alone does not confer a reference tier.
Operator workspace
Administration
Review access requests, manage account roles, and inspect the operational audit trail.
Registered access
Your account
Roles, accepted terms, revocable program tokens, and bulk-use accounting.
Accepted documents
Program access
API tokens
Tokens are shown once, scoped, revocable, and independently rate-limited. Keep them out of browser storage.
Sessions & password
Changing your password signs out every session. API keys remain separately revocable.
Bulk accounting
Export usage
Command-line access
Connect an AI agent
Use the CLI from your authorized ASCENT checkout and an API token with read scope. Keep the key on the machine running your agent. Commands below use this site's address and never include your secret.
Use the current CLI for benchmark templates and complete page collections. Bulk exports need bulk_export scope and accepted published terms. Review terms yourself before accepting them.
Show setup commands
Choose a benchmark for commands using its version and filters.