basf / mlipxLinks
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
☆89Updated last week
Alternatives and similar repositories for mlipx
Users that are interested in mlipx are comparing it to the libraries listed below
Sorting:
- ⚛ download and manipulate atomistic datasets☆46Updated 6 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- Chemical intuition for surface science in a package.☆36Updated this week
- python workflow toolkit☆40Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- Compute neighbor lists for atomistic systems☆53Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- ☆59Updated last month
- ☆26Updated last month
- Active Learning for Machine Learning Potentials☆55Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆49Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- MLP training for molecular systems☆49Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆44Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- MACE-OFF23 models☆40Updated 5 months ago
- ☆13Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- ☆26Updated this week
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Tools for machine learnt interatomic potentials☆33Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago