muhrin / milad
Moment Invariants Local Atomic Descriptor
☆31Updated 4 months ago
Alternatives and similar repositories for milad:
Users that are interested in milad are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- open data sets for machine learning pertaining to porous materials☆25Updated last year
- ☆26Updated last week
- ⚛ download and manipulate atomistic datasets☆39Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- A fully featured ASE calculator for xTB☆15Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated 3 weeks ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆55Updated this week
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆20Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- A software for automating materials science computations☆30Updated 6 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆28Updated 9 months ago
- An ecosystem for digital reticular chemistry☆44Updated 4 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Computing representations for atomistic machine learning☆64Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆66Updated 3 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 5 months ago
- ☆19Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- MACE_Osaka24 models☆12Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- ☆23Updated 9 months ago
- ☆10Updated this week
- MLP training for molecular systems☆41Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆33Updated last month
- Yaff is yet another force-field code☆32Updated 2 years ago