PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structures, DFT-level MatterSim phonon calculations, and open-source high-throughput workflows.
☆31Jan 24, 2026Updated 3 months ago
Alternatives and similar repositories for PhononBench
Users that are interested in PhononBench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆28Dec 30, 2025Updated 4 months ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 4 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- InvDesFlow for the inverse design of high-temperature superconducting materials, integrating generative models, stability models, superco…☆19Apr 8, 2026Updated last month
- Learning Latent Semantic Annotations for Grounding Natural Language to Structured Data☆13Jan 28, 2019Updated 7 years ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, …☆27Feb 22, 2026Updated 2 months ago
- Nanoreactor analysis codes (not yet released)☆12Apr 24, 2023Updated 3 years ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- A project to benchmark the performance of the GPU-enabled versions of VASP on the University of Bath's HPC cluster.☆18Feb 2, 2017Updated 9 years ago
- Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python3 version)☆37Feb 23, 2025Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆41Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Linear Response Method for Calculating U Values in VASP☆32Jul 24, 2025Updated 9 months ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Mar 21, 2024Updated 2 years ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆28Mar 7, 2025Updated last year
- Better engineered version of the FreeAskInternet (only the API) tool, empowering developers to build apps which integrate AI/SearXNG.☆35Jun 27, 2024Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- THU Math/Physics Notes in LaTeX☆45Apr 25, 2026Updated 3 weeks ago
- 智能对话机器人☆10May 22, 2023Updated 2 years ago
- ☆29Mar 12, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆11Sep 23, 2024Updated last year
- TensorFlow implementation of A Fast and Accurate Dependency Parser using Neural Networks☆16Jan 21, 2020Updated 6 years ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆21Feb 24, 2026Updated 2 months ago
- 天有不测风云☆10Apr 2, 2019Updated 7 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- This GitHub repository contains additional information supporting published manuscripts☆20Sep 9, 2024Updated last year
- Agentic framework for computational chemistry and materials science workflows☆110Updated this week
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆13Jan 9, 2026Updated 4 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 文本分类实践项目☆13Nov 8, 2019Updated 6 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Apr 30, 2026Updated 2 weeks ago
- NEUQ Online Judge☆14Oct 21, 2025Updated 7 months ago
- 瑞金医院MMC人工智能辅助构建知识图谱大赛TOP40解决方案☆19Jan 17, 2019Updated 7 years ago
- ABACUS开源软件的中文用户文档☆44May 14, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- ☆13Dec 14, 2024Updated last year