Frost-group / LeadCopperApatiteLinks
Modelling the new Lead-Copper apatite proposed room temperature supeconductor
☆32Updated last year
Alternatives and similar repositories for LeadCopperApatite
Users that are interested in LeadCopperApatite are comparing it to the libraries listed below
Sorting:
- AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.☆10Updated 5 years ago
- use interpretable machine learning to explain chemical reactions☆13Updated 3 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆77Updated last week
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- The Cosmos numerical relativity code (with unstructured AMR)☆20Updated last year
- nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accel…☆17Updated this week
- Computing representations for atomistic machine learning☆72Updated this week
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆56Updated this week
- Training and evaluating machine learning models for atomistic systems.☆34Updated this week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 6 months ago
- A julia package for the manipulation of crystal net representations and topology☆44Updated last month
- Julia Bindings for Atomic Simulation Environment☆37Updated 4 years ago
- BayesOpt + LIFT☆70Updated 2 months ago
- ☆16Updated 5 months ago
- ☆14Updated last month
- Molecular Relaxation with Reverse Diffusion☆18Updated 8 months ago
- MLX implementation of Meta's ESM-1 protein language model☆21Updated last year
- This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation…☆47Updated last year
- ☆34Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Python-based library for working with computational chemistry files☆19Updated 3 months ago
- A machine learning model for the prediction of charge density.☆14Updated 10 months ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- Tutorial notebooks for SciFM24☆11Updated last year
- Analysing trajectories with chemfiles☆13Updated 2 years ago
- Natural language computational chemistry command line interface.☆45Updated 2 years ago
- The Molecular Modelling Toolkit☆52Updated 3 months ago
- Multi-Threaded Bader Charge Partitioning☆17Updated last month
- ☆34Updated last year