☆25Sep 26, 2022Updated 4 years ago
Alternatives and similar repositories for paper
Users that are interested in paper are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆45Sep 30, 2026Updated 2 weeks ago
- 该项目需将多个eis数据(包含频率、实部、虚部)汇总到一个excel表格中(每个sheet一份数据),可将多个eis数据批量转化为DRT图谱。☆23Sep 19, 2024Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- 致力于AI for science的交叉学科融合。☆11Aug 18, 2024Updated 2 years ago
- Extended XYZ read/write support for Julia☆18Jun 17, 2026Updated 4 months ago
- 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.
- ☆12Jun 13, 2023Updated 3 years ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- Practical Explainable AI Using Python by Pradeepta Mishra☆13May 18, 2022Updated 4 years ago
- ☆21Apr 15, 2026Updated 6 months ago
- BERTOS: transformer for oxidation state prediction☆16Aug 21, 2026Updated last month
- A deep learning solvation model☆13Aug 24, 2021Updated 5 years ago
- run YOLO (object detection model) on various frameworks☆16Apr 9, 2021Updated 5 years ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Slab graph convolutional neural networks for predicting surface-related material properties☆18Oct 6, 2020Updated 6 years ago
- ☆13Oct 22, 2021Updated 4 years ago
- ☆15Feb 20, 2025Updated last year
- orbitmap (kdd2019)☆15May 19, 2020Updated 6 years ago
- A generative model of compositionality in symmetric monoidal (Kleisli) categories☆12Oct 4, 2023Updated 3 years ago
- ☆12Jun 26, 2023Updated 3 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆334Aug 25, 2025Updated last year
- ☆28Sep 29, 2026Updated 2 weeks ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Oct 6, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆15Jul 28, 2026Updated 2 months ago
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 3 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- Smith Normal Form calculator for integers and gaussian integers☆15Feb 25, 2023Updated 3 years ago
- The social-LSTM code for complete trajectory prediction (20 frames). In this repository, the normalized trajectory and non-normalized tra…☆11Apr 16, 2023Updated 3 years ago
- Crystal Edge Graph Attention Neural Network☆25Jun 17, 2024Updated 2 years ago
- Code for Augment & Reduce, a scalable stochastic algorithm for large categorical distributions☆10May 16, 2018Updated 8 years ago
- Interpretable machine learning for polymer thermal conductivity (IMLforPTC) prediction via physical feature engineering☆14Oct 15, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆11Jun 6, 2022Updated 4 years ago
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 10 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆34Jun 18, 2026Updated 3 months ago
- Optimizing Hyperparameters with Conformal Quantile Regression☆11May 22, 2023Updated 3 years ago
- 编程电子书,电子书,编程书籍,包括C,C#,Docker,Elasticsearch,Git,Hadoop,HeadFirst,Java,Javascript,jvm,Kafka,Linux,Maven,MongoDB,MyBatis,MySQL,Netty,Nginx,P…☆11Aug 3, 2021Updated 5 years ago
- Lowering PyTorch's Memory Consumption for Selective Differentiation☆12Aug 29, 2024Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago