lab-cosmo / atomistic-cookbookLinks
A collection of simulation recipes for the atomic-scale modeling of materials and molecules
☆25Updated this week
Alternatives and similar repositories for atomistic-cookbook
Users that are interested in atomistic-cookbook are comparing it to the libraries listed below
Sorting:
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- ☆25Updated 8 months ago
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆45Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A software for automating materials science computations☆31Updated last month
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆36Updated 3 weeks ago
- python workflow toolkit☆40Updated this week
- ☆26Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆11Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆46Updated 6 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- Tracking citations of atomistic simulation engines☆23Updated this week
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 9 months ago
- ☆26Updated last month
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆44Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago