Andrew-S-Rosen / xtb_aseLinks
A fully featured ASE calculator for xTB
☆21Updated 9 months ago
Alternatives and similar repositories for xtb_ase
Users that are interested in xtb_ase are comparing it to the libraries listed below
Sorting:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- MLP training for molecular systems☆49Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated last month
- ☆13Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆14Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- ORCA Python Interface☆74Updated this week
- Tools for machine learnt interatomic potentials☆33Updated this week
- rNets: A standalone package to visualize reaction networks☆16Updated 9 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last month
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 months ago
- ☆23Updated 2 years ago
- ☆59Updated 2 months ago
- ⚛ download and manipulate atomistic datasets☆46Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated this week
- Active Learning for Machine Learning Potentials☆56Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- An ecosystem for digital reticular chemistry☆48Updated 11 months ago
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆55Updated 2 weeks ago
- Chemical intuition for surface science in a package.☆36Updated 2 weeks ago
- ☆26Updated this week
- The architector python package - for 3D metal complex design. C22085☆64Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆54Updated 3 weeks ago