Lists (3)
Stars
DevSpace - The Fastest Developer Tool for Kubernetes ⚡ Automate your deployment workflow with DevSpace and develop software directly inside Kubernetes.
Official GitHub repository for netCDF-C libraries and utilities.
Python toolkit for molecular dynamics analysis
MACE foundation models (MP, OMAT, mh-1)
Framework to evaluate UMLFFs on experimental data
cmdhwz / GPUMD
Forked from brucefan1983/GPUMDGraphics Processing Units Molecular Dynamics
NEP + HiPhive/Finite-Displacement + Phono3py workflow for lattice thermal conductivity
Codex-native Academic Research Skills suite for human-in-the-loop academic research workflows
Java Simulation Environment: A Java software for assisting atomic simulation
The Temperature Dependent Effective Potentials (TDEP) code
ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.
A python code to create moire structure for material simulations with two and more twisted layers.
PhonoMC: A C++ phonon Monte Carlo simulator for nanoscale semiconductor heat transport.
Minimal, correct Nudged Elastic Band (NEB) implementation for ASE — works with EMT, Egret-1t, MACE-MP-0, or any ASE-compatible calculator.
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…
Reciprocal space-aware long-range modeling for crystalline property prediction (TMLR 2026)
ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
Fine-tuning and distillation workflow for pretrained atomic potentials
Foundation-potential-assisted workflow for application-oriented machine-learning potential dataset generation.
[ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products"
AI for Science 论文解读合集（持续更新ing），论文/数据集/教程下载：hyper.ai
This is the official repository for our paper "UniSim: A Unified Simulator for Time-Coarsened Dynamics of Biomolecules" published in ICML 2025.
[ACM MM 2024] GeoFormer: Learning Point Cloud Completion with Tri-Plane Integrated Transformer
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies