CrysXPP: An Explainable Property Predictor for Crystalline Materials (NPJ Computational Materials - 2022)
☆21Jul 4, 2023Updated 2 years ago
Alternatives and similar repositories for crysxpp
Users that are interested in crysxpp are comparing it to the libraries listed below
Sorting:
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆30Jan 15, 2025Updated last year
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years ago
- The source code of PGD-VAE☆12Dec 8, 2022Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Data-driven risk-conscious thermoelectric materials discovery☆17Nov 12, 2025Updated 3 months ago
- ☆16Aug 5, 2022Updated 3 years ago
- ☆19Jul 1, 2023Updated 2 years ago
- CrysMMNet: Multimodal Representation for Crystal Property Prediction (UAI-2023)☆20Jun 28, 2024Updated last year
- Crystal Edge Graph Attention Neural Network☆23Jun 17, 2024Updated last year
- ☆17Apr 29, 2024Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆42Feb 28, 2022Updated 4 years ago
- Utilize the capability of GPT-4o Vision on the UHHGPT web portal☆12Aug 26, 2024Updated last year
- ☆19Sep 23, 2025Updated 5 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Python API wrapping the AFLUX API language for AFLOW library.☆29May 6, 2021Updated 4 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆116Jun 20, 2024Updated last year
- ☆12Jan 17, 2026Updated last month
- Physics Informed Neural Network constrained to follow Gibbs Free Energy Equation☆18Jul 7, 2025Updated 7 months ago
- Semi-Supervised Anomaly Detection and Supervised Regression Approaches for Poisson's Ratio Prediction☆10May 7, 2025Updated 9 months ago
- Predict materials properties using only the composition information!☆120Apr 23, 2023Updated 2 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Dec 15, 2023Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Jan 26, 2024Updated 2 years ago
- Materials Transformers☆25Feb 4, 2023Updated 3 years ago
- OpenAI library for Crystal, providing an interface to interact with various OpenAI services.☆12Jan 17, 2024Updated 2 years ago
- Introducing AlloyBERT: a transformer encoder-based model for predicting alloy properties from textual inputs. Leveraging RoBERTa and self…☆11Aug 5, 2024Updated last year
- Knowledge graph extraction from text using OpenAI ChatGPT for graph extraction and Neo4j for DB storage☆11Feb 26, 2024Updated 2 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆202Mar 20, 2023Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆151Sep 30, 2025Updated 5 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Automate dating apps with AI☆19Jan 18, 2024Updated 2 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Code translator from one language to another using AI☆10Updated this week
- "Bot Conversacional con OpenAI Chat GPT: Crea chatbots inteligentes usando NodeJS, Express y NextJS en este completo tutorial paso a paso…☆11Mar 16, 2023Updated 2 years ago
- Build an AI bot in Discord to serve user's personalized reports on what's up in tech☆28Sep 14, 2025Updated 5 months ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- SMSD is a Java library for detecting Maximum Common Subgraphs (MCS) and substructures between small molecules.☆47Sep 19, 2025Updated 5 months ago