polymlp-00103 (Ti-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2785.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred610.png

Equation of state

../../../../_images/polymlp_eos610.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep610.png

Phonon density of states

../../../../_images/polymlp_phonon_dos610.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-56897-[SmNiSb]

-5.32452

-5.3262

icsd-187431-[CaHg2]

-5.32452

-5.3262

icsd-652876-[hcp-Mg]

-5.31114

-5.31197

icsd-31692-[Pu(mP16)]

-5.31107

-5.31188

icsd-653381-[U]

-5.31106

-5.31191

icsd-652633-[Sm]

-5.28202

-5.28796

icsd-30606-[Se(beta)]

-5.27549

-5.28045

icsd-52916-[La]

-5.26924

-5.26834

icsd-161381-[K(HP)]

-5.26921

-5.26837

icsd-2091-[Se3S5]

-5.26631

-5.27048

icsd-52914-[ccp-Cu]

-5.2559

-5.25579

icsd-104296-[Hg(LT)]

-5.2559

-5.25599

icsd-168172-[I(Immm)]

-5.25589

-5.25591

icsd-639810-[In]

-5.25586

-5.25589

icsd-189786-[Si(oS16)]

-5.25586

-5.25587

icsd-52501-[Te(mP4)]

-5.25582

-5.25586

icsd-248500-[O2(mS4)]

-5.25577

-5.25585

icsd-108682-[Pr(hP6)]

-5.25568

-5.25576

icsd-109012-[Li(cI16)]

-5.25451

-5.25739

icsd-57192-[Cs(tP8)]

-5.24639

-5.25006

icsd-157920-[IrV]

-5.24401

-5.24125

icsd-182760-[C(C2/m)]

-5.24314

-5.25191

icsd-189460-[MnP]

-5.23995

-5.2442

icsd-246446-[Bi(III)]

-5.22451

-5.2244

icsd-648333-[Pa]

-5.22451

-5.22439

icsd-52412-[Sc]

-5.22451

-5.2244

icsd-43216-[Sn(tI2)]

-5.2245

-5.22438

icsd-105489-[FeB]

-5.22447

-5.22439

icsd-15535-[O2(hR2)]

-5.21398

-5.2176

icsd-248474-[Pu(oF8)]

-5.21178

-5.20985

icsd-97742-[Sb2Te3]

-5.21146

-5.21078

icsd-76156-[bcc-W]

-5.21123

-5.21092

icsd-31829-[Graphite(3R)]

-5.21123

-5.21088

icsd-644520-[N2(epsilon)]

-5.21121

-5.21081

icsd-656457-[Po(hR1)]

-5.21121

-5.21087

icsd-194468-[I2]

-5.21105

-5.21073

icsd-27249-[CO]

-5.20927

-5.20928

icsd-26482-[N2(cP8)]

-5.20918

-5.20935

icsd-653797-[Pu(mS34)]

-5.19944

-5.2076

icsd-280872-[Ta(tP30)]

-5.19029

-5.19594

icsd-642937-[Mn(cP20)]

-5.18963

-5.20053

icsd-76041-[U(beta)]

-5.18056

-5.19274

icsd-609832-[P(black)]

-5.17658

-5.17535

icsd-76166-[U(beta)-CrFe]

-5.1466

-5.1476

icsd-167204-[Ge(hP8)]

-5.13537

-5.14505

icsd-108326-[Cr3Si]

-5.13188

-5.13049

icsd-43058-[Mn(alpha)-Mn(cI58)]

-5.12733

-5.12669

icsd-236858-[O8]

-5.09477

-5.10705

icsd-43251-[S8(Fddd)]

-5.08469

-5.08681

icsd-165725-[Co(tP28)]

-5.05323

-5.06333

icsd-165132-[B28]

-5.00285

-5.00268

icsd-189436-[B(tP50)]

-4.99487

-4.99658

icsd-109028-[Bi(I4/mcm)]

-4.99048

-4.98892

icsd-42679-[Sb(mP4)]

-4.98599

-4.98977

icsd-37090-[S6]

-4.98565

-4.98372

icsd-43539-[Ga(Cmcm)]

-4.98281

-4.98529

icsd-162242-[Ca(III)]

-4.9771

-4.97883

icsd-109035-[Ca.15Sn.85]

-4.9771

-4.97886

icsd-109018-[Cs(HP)]

-4.95319

-4.95447

icsd-653719-[Bi]

-4.93383

-4.93854

icsd-162256-[Ga]

-4.92218

-4.92214

icsd-236662-[Sn]

-4.9201

-4.92064

icsd-56503-[GaSb]

-4.9201

-4.92065

icsd-188336-[(Ca8)xCa2]

-4.80947

-4.81052

icsd-26463-[S12]

-4.55884

-4.56376

icsd-245956-[Ge]

-4.53555

-4.53166

icsd-616526-[As]

-4.52284

-4.5229

icsd-181082-[C(P1)]

-4.52283

-4.52189

icsd-43211-[Po(alpha)]

-4.52283

-4.5219

icsd-109027-[Sr(HP)]

-4.52281

-4.5219

icsd-653045-[Se(gamma)]

-4.52281

-4.52286

icsd-182732-[BN(P1)]

-4.52278

-4.52258

icsd-28540-[H2]

-4.52276

-4.52288

icsd-30101-[Wurtzite-ZnS(2H)]

-4.52272

-4.52268

icsd-173517-[Ge(HP)]

-4.50966

-4.51857

icsd-62747-[B(hR12)]

-4.47871

-4.47989

icsd-182587-[Nickeline-NiAs]

-4.44593

-4.44472

icsd-193439-[Graphite(2H)]

-4.42686

-4.42768

icsd-31170-[C(P63mc)]

-4.42664

-4.42765

icsd-88820-[Si(HP)]

-4.08195

-4.07794

icsd-24892-[N2]

-4.00316

-4.00325

icsd-245950-[Ge(cF136)]

-3.55831

-3.55918

icsd-88815-[Graphite(oS16)]

-3.33519

-3.34846

icsd-181908-[Si(I4/mmm)]

-3.06661

-3.06562

icsd-41979-[Diamond-C(cF8)]

-3.04883

-3.0464

icsd-185973-[C3N2]

-3.04405

-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9317

3.3978

3.3978

2.939

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

68.0001

4.9244

4.9244

2.8042

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

154.2145

2.9188

2.9188

20.9025

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

68.6728

2.914

2.914

9.3383

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.9303

2.6174

2.6174

2.6174

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

68.4071

4.0898

4.0898

4.0898

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9012

3.2365

3.2365

3.2365

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.2007

2.9264

2.9264

4.6115

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

120.5

124.7

91.3

0.0

0.0

0.0

124.7

120.5

91.3

0.0

0.0

0.0

91.3

91.3

158.0

0.0

0.0

0.0

0.0

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

44.1
Elastic constants [Sn]

1

2

3

4

5

6

130.6

81.4

71.5

0.0

0.0

0.0

81.4

130.6

71.5

0.0

0.0

0.0

71.5

71.5

205.3

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

178.8

75.0

81.1

4.5

0.0

0.0

75.0

178.8

81.1

0.0

0.0

0.0

81.1

81.1

190.7

0.1

0.0

0.0

4.5

0.0

0.1

33.1

0.0

0.0

0.0

0.0

0.0

0.0

33.1

4.5

0.0

0.0

0.0

0.0

4.5

50.8
Elastic constants [La]

1

2

3

4

5

6

172.1

76.6

79.7

0.0

0.0

0.0

76.6

172.1

79.7

0.0

0.0

0.0

79.7

79.7

175.6

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

46.8
Elastic constants [sc]

1

2

3

4

5

6

95.5

82.9

82.9

0.0

0.0

0.0

82.9

95.5

82.9

0.0

0.0

0.0

82.9

82.9

95.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

148.0

105.8

105.8

0.0

0.0

0.0

105.8

148.0

105.8

0.0

0.0

0.0

105.8

105.8

148.0

0.0

0.0

0.0

0.0

0.0

0.0

56.5

0.0

0.0

0.0

0.0

0.0

0.0

56.5

0.0

0.0

0.0

0.0

0.0

0.0

56.5
Elastic constants [bcc]

1

2

3

4

5

6

96.8

132.6

132.6

0.0

0.0

0.0

132.6

96.8

132.6

0.0

0.0

0.0

132.6

132.6

96.8

0.0

0.0

0.0

0.0

0.0

0.0

35.5

0.0

0.0

0.0

0.0

0.0

0.0

35.5

0.0

0.0

0.0

0.0

0.0

0.0

35.5
Elastic constants [hcp]

1

2

3

4

5

6

196.1

73.7

90.0

0.0

0.0

0.0

73.7

196.1

90.0

0.0

0.0

0.0

90.0

90.0

235.7

0.0

0.0

0.0

0.0

0.0

0.0

43.4

0.0

0.0

0.0

0.0

0.0

0.0

43.4

0.0

0.0

0.0

0.0

0.0

0.0

60.1