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TOTEM is a 38 keys column-staggered split keyboard. It meant to be used with a SEEED XIAO BLE or RP2040
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.20630
JAX based ptychography reconstructions through differentiable programming.
Flax is a neural network library for JAX that is designed for flexibility.
Local pseudopotentials for use with orbital-free density functional theory.
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before emb…
Jupyter widget to interactively view molecular structures and trajectories
K3D lets you create 3D plots backed by WebGL with high-level API (surfaces, isosurfaces, voxels, mesh, cloud points, vtk objects, volume renderer, colormaps, etc). The primary aim of K3D-jupyter is…
An evaluation framework for machine learning models simulating high-throughput materials discovery.
NequIP is a code for building E(3)-equivariant interatomic potentials
Torch-native, batchable, atomistic simulations.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
ORB forcefield models from Orbital Materials
Quick Uncertainty and Entropy via STructural Similarity
Fully local web research and report writing assistant
High accuracy RAG for answering questions from scientific documents with citations
h-walk / pySED
Forked from tpchuckles/pySEDSpectral Energy Density - for Molecular Dynamics simulations
A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.
train and use graph-based ML models of potential energy surfaces
Official repo for paper "Structured 3D Latents for Scalable and Versatile 3D Generation" (CVPR'25 Spotlight).
21 Lessons, Get Started Building with Generative AI