Many tools, each with its own interface.

Many tools, each with its own interface.

Many tools, each with its own interface.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

Site susceptibilityCrysPy, CCSL only · for MAGIC

2D Rietveldmodified GSAS-II only · for DREAM

Not the best UXmany panels and controls at once

High entrance barrierinput files with cryptic labels

Extra dependenciesXQuartz to install on macOS

Not cross-platformno macOS or Linux support

Gaps for the ESS instruments, and a steep start for new users.

No existing program offers all three.

No existing program offers all three.

No existing program offers all three.

No existing program offers all three.

We start from the libraries, not the programs.

We start from the libraries, not the programs.

We start from the libraries, not the programs.

CrysFMLmature, wide coverage · Fortran

CrysPymore polarised-neutron options · Python

PDFfit2pair distribution function · C++

Each for the functionality we need.

CrysFMLmature, wide coverage · Fortran

CrysPymore polarised-neutron options · Python

PDFfit2pair distribution function · C++

Each for the functionality we need.

CrysFMLmature, wide coverage · Fortran

CrysPymore polarised-neutron options · Python

PDFfit2pair distribution function · C++

Each for the functionality we need.

CrysFMLmature, wide coverage · Fortran

CrysPymore polarised-neutron options · Python

PDFfit2pair distribution function · C++

Each for the functionality we need.

Calculations come from the libraries; the interface is ours.

Calculations come from the libraries; the interface is ours.

Calculations come from the libraries; the interface is ours.

Calculations come from the libraries; the interface is ours.

Calculations come from the libraries; the interface is ours.

Calculations come from the libraries; the interface is ours.

Calculations come from the libraries; the interface is ours.

2019 · the first mock-up, for diffraction

The functionality grew; the user interface stayed simple.

2020 · a simpler workflow

The functionality grew; the user interface stayed simple.

2021 · cleaner, lighter

The functionality grew; the user interface stayed simple.

2023–2025 · the same shape, easier to use

The functionality grew; the user interface stayed simple.

2026 · more functionality, still intuitive

The functionality grew; the user interface stayed simple.

2026 · more functionality, still intuitive

The functionality grew; the user interface stayed simple.

Two workshops with Design Psychology, a UX consultancy.

Their verdict: a well-designed interface.

Then they reviewed our interface.

Their verdict: a well-designed interface.

Then they reviewed our interface.

Their verdict: a well-designed interface.

Then they reviewed our interface.

Their verdict: a well-designed interface.

Graphical interfacefor users who prefer to click

Command linefor command-line enthusiasts

Python libraryfor those who prefer scripts/Jupyter

The same project, whichever way you open it.

Graphical interfacefor users who prefer to click

Command linefor command-line enthusiasts

Python libraryfor those who prefer scripts/Jupyter

The same project, whichever way you open it.

Graphical interfacefor users who prefer to click

Command linefor command-line enthusiasts

Python libraryfor those who prefer scripts/Jupyter

The same project, whichever way you open it.

Graphical interfacefor users who prefer to click

Command linefor command-line enthusiasts

Python libraryfor those who prefer scripts/Jupyter

The same project, whichever way you open it.

The same layout works for other techniques, even without fitting.

The same layout works for other techniques, even without fitting.

The same layout works for other techniques, even without fitting.

The same layout works for other techniques, even without fitting.

With EasyScience, a new technique adds only its science.

With EasyScience, a new technique adds only its science.

With EasyScience, a new technique adds only its science.

With EasyScience, a new technique adds only its science.

With EasyScience, a new technique adds only its science.

easyscience.org · github.com/easyscience

analysisrunning diffraction

analysisrunning reflectometry

analysisnew quasielastic neutron scattering

analysisnew Bragg-edge imaging

reductionexternal textureJCNS · MLZGöttingen

modellingnew molecular structuresShapespyreChalmers

Projects at different stages, some with partners.

easyscience.org · github.com/easyscience

analysisrunning diffraction

analysisrunning reflectometry

analysisnew quasielastic neutron scattering

analysisnew Bragg-edge imaging

reductionexternal textureJCNS · MLZGöttingen

modellingnew molecular structuresShapespyreChalmers

Projects at different stages, some with partners.

easyscience.org · github.com/easyscience

analysisrunning diffraction

analysisrunning reflectometry

analysisnew quasielastic neutron scattering

analysisnew Bragg-edge imaging

reductionexternal textureJCNS · MLZGöttingen

modellingnew molecular structuresShapespyreChalmers

Projects at different stages, some with partners.

easyscience.org · github.com/easyscience

analysisrunning diffraction

analysisrunning reflectometry

analysisnew quasielastic neutron scattering

analysisnew Bragg-edge imaging

reductionexternal textureJCNS · MLZGöttingen

modellingnew molecular structuresShapespyreChalmers

Projects at different stages, some with partners.

easyscience.org · github.com/easyscience

analysisrunning diffraction

analysisrunning reflectometry

analysisnew quasielastic neutron scattering

analysisnew Bragg-edge imaging

reductionexternal textureJCNS · MLZGöttingen

modellingnew molecular structuresShapespyreChalmers

Projects at different stages, some with partners.

EasyDiffraction works today, but not fast enough.

EasyDiffraction works today, but not fast enough.

EasyDiffraction works today, but not fast enough.

EasyDiffraction works today, but not fast enough.

27^th Congress and General Assembly
of the International Union of CrystallographyCalgary, August 2026 · ≈ 1,800 attendees

AI or machine learning named in the title or abstract

AI is now widely used, from coding to experiment orchestration.

27^th Congress and General Assembly
of the International Union of CrystallographyCalgary, August 2026 · ≈ 1,800 attendees

AI or machine learning named in the title or abstract

AI is now widely used, from coding to experiment orchestration.

27^th Congress and General Assembly
of the International Union of CrystallographyCalgary, August 2026 · ≈ 1,800 attendees

AI or machine learning named in the title or abstract

AI is now widely used, from coding to experiment orchestration.

27^th Congress and General Assembly
of the International Union of CrystallographyCalgary, August 2026 · ≈ 1,800 attendees

AI or machine learning named in the title or abstract

AI is now widely used, from coding to experiment orchestration.

27^th Congress and General Assembly
of the International Union of CrystallographyCalgary, August 2026 · ≈ 1,800 attendees

AI or machine learning named in the title or abstract

AI is now widely used, from coding to experiment orchestration.

27^th Congress and General Assembly
of the International Union of CrystallographyCalgary, August 2026 · ≈ 1,800 attendees

AI or machine learning named in the title or abstract

AI is now widely used, from coding to experiment orchestration.

Can supervised AI build a fast crystallographic library?

Can supervised AI build a fast crystallographic library?

A new calculation and minimisation engine, built in-house.

A new calculation and minimisation engine, built in-house.

One real case, the same for every code.

One real case, the same for every code.

One real case, the same for every code.

One real case, the same for every code.

One real case, the same for every code.

One real case, the same for every code.

Largest difference 3.9 of 7527 counts: 0.05 %.

Largest difference 3.9 of 7527 counts: 0.05 %.

Largest difference 3.9 of 7527 counts: 0.05 %.

Largest difference 3.9 of 7527 counts: 0.05 %.

Every parameter within 0.69 σ of FullProf, median 0.05 σ.

Every parameter within 0.69 σ of FullProf, median 0.05 σ.

Every parameter within 0.69 σ of FullProf, median 0.05 σ.

Every parameter within 0.69 σ of FullProf, median 0.05 σ.

Every parameter within 0.69 σ of FullProf, median 0.05 σ.

150× faster than today’s EasyDiffraction route.

150× faster than today’s EasyDiffraction route.

150× faster than today’s EasyDiffraction route.

150× faster than today’s EasyDiffraction route.

150× faster than today’s EasyDiffraction route.

150× faster than today’s EasyDiffraction route.

Oleg Sobolev & Paul Adams, LBNL · AI-written CIF parser for cctbx · MS-116, IUCr 2026, Calgary

Nobody knows where AI-written code is fragile until it is tested.

Oleg Sobolev & Paul Adams, LBNL · AI-written CIF parser for cctbx · MS-116, IUCr 2026, Calgary

Nobody knows where AI-written code is fragile until it is tested.

AI writes the code, so it is checked more, not less.

AI writes the code, so it is checked more, not less.

AI writes the code, so it is checked more, not less.

AI writes the code, so it is checked more, not less.

AI writes the code, so it is checked more, not less.

Decades of work by many people, most of it long before AI.

Decades of work by many people, most of it long before AI.

Decades of work by many people, most of it long before AI.

crysta after eight weeks: how far can it go?

crysta after eight weeks: how far can it go?

crysta after eight weeks: how far can it go?

Bringing existing features to users.

Bringing existing features to users.

Bringing existing features to users.

Bringing existing features to users.

Bringing existing features to users.