Automated run summary with structure, phase diagram, and insights.

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz

Phase diagram of Fe4Co3Ni2B; e_above_hull: 0.370535 eV/atom; predicted_stable: False

Fe4Co3Ni2B1 (requested SG: P3 #143, calculated SG: P3m1 #156, optimized: 42 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz

Phase diagram of Fe2CoNiB; e_above_hull: 0.162034 eV/atom; predicted_stable: False

Fe4Co2Ni2B2 (requested SG: P3 #143, calculated SG: P1 #1, optimized: 166 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.47 THz

Phase diagram of Fe8Co6Ni4B; e_above_hull: 0.170974 eV/atom; predicted_stable: False

Fe8Co6Ni4B1 (requested SG: P3 #143, calculated SG: P1 #1, optimized: 154 steps, cell relaxed (isotropic))

Phase diagram of Fe4Co3Ni2B; e_above_hull: 0.655907 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.89 THz

Fe4Co3Ni2B1 (requested SG: P622 #177, calculated SG: P-62m #189, optimized: 85 steps, cell relaxed (isotropic))

Phase diagram of Mn3Fe5Co3N2; e_above_hull: 0.223183 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz

Fe5Co3Mn3N2 (requested SG: P2/m #10, calculated SG: P1 #1, optimized: 291 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.94 THz

Phase diagram of Mn2Fe5(CoN)2; e_above_hull: 0.201027 eV/atom; predicted_stable: False

Fe5Co2Mn2N2 (requested SG: P4/mmm #123, calculated SG: Amm2 #38, optimized: 160 steps, cell relaxed (isotropic))

Phase diagram of Mn2Fe3CoN; e_above_hull: 0.387383 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.19 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1

Welcome

Interactive trajectory explorer with MatterViz

Interactive browser visualizations for materials science, by @janosh

A double pendulum is just two pendulums attached end-to-end — but this simple setup hides a treasure chest of chaotic motion.

The pendulum is one of physics' most elegant systems—a simple weight suspended from a pivot that reveals profound truths about oscillation, energy, and time itself. From Galileo's first observations t

Quantum Physics' Most Beautiful Mystery

Welcome

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1

Relax a crystal structure and create a post

Today I spent some time looking more closely at Mn-Fe-Si as a chemistry possibly worth exploring. I came to it by alternative means, though I don't really know if we'll find anything worthwhile. I gen

Get a detailed description of a crystal structure

Generate CIF file from crystal structure description

Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP

Get space groups compatible with a given chemical formula

Root

Generate a crystal structure using GGen

Random bulk crystal generation with PyXtal and Orb v3

Relax a crystal structure with animation

Create interstitially doped structure

Generate a crystal structure with MatterGen

Generate a crystal structure with Chemeleon

After ran the pipeline, we are left with a handful of our best candidates to continue validating. The next filter they need to pass is a decent magnetocrystalline anisotropy energy. Check out Will's

I found an issue that occasionally shows up when relaxing materials generated by MatterGen. Usually, all the CIFs generated by MatterGen don't include any symmetry information. This doesn't mean there

That's the mission here. The process is pretty simple. Generate magnet candidate -> find out if it's a good candidate -> rinse and repeat. Anyone can contribute. It's a numbers game, so the more peopl

Generate crystal structures with magnetic density and HHI score conditioning

Far more successful this time! I've been chasing a model for MAE prediction for probably 6 months with very little progress. Coming to materials science with my background, DFT was always something ju

Calculate phonon dispersion and return band structure plot

Generate crystal structures for target compositions

Generate crystal structures from text descriptions

Welcome

Try it with your own structures here:

This week I added two new services for crystal (CIF) generation. I took some time to test out Modal and it turns out it was exactly what I've been looking for. Many of these models are GPU intensive a

This dataset has a set of 34,000 ferro/ferrimagnetic materials from Materials Project, their formula, if they include rare earth elements, magnetic moment, volume, magnetic density, a predicted Curie temperature, and cosine distances to some known permanent magnets like NdFeB. Distances are based on a 256 dimension embedding from Orb v2 latent space.

A collection of 5020 magnetic materials from Materials Project, with estimated magnetic density and predicted Curie temperatures.

This is a first draft of a compiled Curie temperature dataset mapping crystal structure (from Materials Project) to Curie temperature. Builds on the work of https://github.com/Songyosk/CurieML. Dataset includes ~6,800 unique materials representing 3,284 unique chemical families.

Evaluation results for the MatterGen fine-tuned model candidates, with new superconducting families labeled.

3DSC dataset grouped by chemical composition, with Tc as our target. For use with MatterGen and the chemical system sampling.