n2p2 - A neural network potential package
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▼NLAMMPS_NS | |
CPairHDNNP | |
CPairHDNNPDevelop | |
CPairHDNNPExternal | |
▼Nnnp | |
▼Nsettings | |
CISettings | |
CKey | Keyword properties |
CSettings | Reads and analyzes settings file and stores parameters |
▼CAtom | Storage for a single atom |
CNeighbor | Struct to store information on neighbor atoms |
CCompactFunction | A general function with compact support |
CCoreFunction | |
CCutoffFunction | |
CDataset | Collect and process large data sets |
▼CElement | Contains element-specific data |
CSFCacheList | List of symmetry functions corresponding to one cache identifier |
CElementCabana | Derived Cabana class for element-specific data |
CElementMap | Contains element map |
CErfcBuf | Helper class to store previously calculated values of erfc() that are needed during the charge equilibration |
CEwaldGlobalSettings | |
CEwaldParameters | |
CEwaldSetup | Setup data for Ewald summation |
CEwaldStructureData | |
CEwaldTruncJackson | |
CEwaldTruncKolafaFixR | |
CEwaldTruncKolafaOptEta | |
CGradientDescent | Weight updates based on simple gradient descent methods |
CIEwaldTrunc | |
CInterfaceLammps | |
CKalmanFilter | Implementation of the Kalman filter method |
CKspaceGrid | |
CKvector | |
CLog | Logging class for library output |
▼CMode | Base class for all NNP applications |
▼CNNSetup | Setup data for one neural network |
CTopology | |
CModeCabana | Derived Cabana main NNP class |
▼CNeuralNetwork | This class implements a feed-forward neural network |
CLayer | One neural network layer |
CNeuron | A single neuron |
CPrediction | |
CScreeningFunction | A screening functions for use with electrostatics |
CSetupAnalysis | |
CStopwatch | Implements a simple stopwatch on different platforms |
CStructure | Storage for one atomic configuration |
CSymFnc | Symmetry function base class |
CSymFncBaseComp | Symmetry function base class for SFs with compact support |
CSymFncBaseCompAng | Intermediate symmetry function class for angular SFs with compact support |
CSymFncBaseCompAngWeighted | Intermediate symmetry function class for weighted angular compact SFs |
CSymFncBaseCutoff | Intermediate class for SFs based on cutoff functions |
CSymFncBaseExpAng | Intermediate class for angular SFs based on cutoffs and exponentials |
CSymFncCompAngn | Narrow angular symmetry function with compact support (type 21) |
CSymFncCompAngnWeighted | Weighted narrow angular symmetry function with compact support (type 24) |
CSymFncCompAngw | Wide angular symmetry function with compact support (type 22) |
CSymFncCompAngwWeighted | Weighted wide angular symmetry function with compact support (type 25) |
CSymFncCompRad | Radial symmetry function with compact support (type 20) |
CSymFncCompRadWeighted | Weighted radial symmetry function with compact support (type 23) |
CSymFncExpAngn | Angular symmetry function (type 3) |
CSymFncExpAngnWeighted | Weighted angular symmetry function (type 13) |
CSymFncExpAngw | Angular symmetry function (type 9) |
CSymFncExpRad | Radial symmetry function (type 2) |
CSymFncExpRadWeighted | Weighted radial symmetry function (type 12) |
▼CSymFncStatistics | |
CContainer | Struct containing statistics gathered during symmetry function calculation |
CSymGrp | |
CSymGrpBaseComp | |
CSymGrpBaseCompAng | |
CSymGrpBaseCompAngWeighted | |
CSymGrpBaseCutoff | |
CSymGrpBaseExpAng | |
CSymGrpCompAngn | Narrow angular symmetry function with compact support (type 21) |
CSymGrpCompAngnWeighted | Weighted narrow angular symmetry function with compact support (type 24) |
CSymGrpCompAngw | Wide angular symmetry function with compact support (type 22) |
CSymGrpCompAngwWeighted | Weighted wide angular symmetry function with compact support (type 25) |
CSymGrpCompRad | Radial symmetry function with compact support (type 20) |
CSymGrpCompRadWeighted | Weighted radial symmetry function with compact support (type 23) |
CSymGrpExpAngn | Angular symmetry function group (type 3) |
CSymGrpExpAngnWeighted | Weighted angular symmetry function group (type 13) |
CSymGrpExpAngw | Angular symmetry function group (type 3) |
CSymGrpExpRad | Radial symmetry function group (type 2) |
CSymGrpExpRadWeighted | Weighted radial symmetry function group (type 12) |
▼CTraining | Training methods |
CProperty | Specific training quantity (e.g. energies, forces, charges) |
CPropertyMap | Map of all training properties |
CSubCandidate | Contains update candidate which is grouped with others to specific parent update candidate (e.g |
CUpdateCandidate | Contains location of one update candidate (energy or force) |
CUpdater | Base class for different weight update methods |
CVec3D | Vector in 3 dimensional real space |
CPair |