mir-group / CiderPress
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
☆11Updated this week
Alternatives and similar repositories for CiderPress:
Users that are interested in CiderPress are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated last week
- ☆25Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 2 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 5 months ago
- Tools for machine learnt interatomic potentials☆24Updated last week
- ☆21Updated last year
- ☆25Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- python workflow toolkit☆37Updated last month
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- ☆13Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆44Updated this week
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Compute neighbor lists for atomistic systems☆52Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated 3 weeks ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆77Updated this week
- Alchemical machine learning interatomic potentials☆14Updated 5 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 8 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆40Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials